2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 707358
• Molecular Formular: C29H34N6O2
• Molecular Mass: 498.61926
• Monoisotopic Mass: 498.27432436
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C)C)Cc1ccccc1
• InChI: InChI=1S/C29H34N6O2/c1-4-27(36)30-20-16-22(28-24(17-20)31-26(35(28)3)15-19-11-7-5-8-12-19)29(37)34(2)18-25-21-13-9-6-10-14-23(21)32-33-25/h5,7-8,11-12,16-17H,4,6,9-10,13-15,18H2,1-3H3,(H,30,36)(H,32,33)
• InChIKey: MYKYMFNNIZZCCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N,3-dimethyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N,1-dimethyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.448179
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.3440013
• LogD (pH = 7.4): 4.4463787
• Log P: 4.447869
• Molar Refractivity: 147.282 cm^3
• Polarizability: 55.724445 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.34
• LOG S: -7.21
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 6