2-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide

• ChemBase ID: 670963
• Molecular Formular: C27H32N6O2
• Molecular Mass: 472.58198
• Monoisotopic Mass: 472.25867429
• SMILES: c1(c2n(c(nc2cc(c1)NC(=O)CC)Cc1ccccc1)C)C(=O)N(CCn1nc(cc1C)C)C
• Canonical SMILES: CCC(=O)Nc1cc2nc(n(c2c(c1)C(=O)N(CCn1nc(cc1C)C)C)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N6O2/c1-6-25(34)28-21-16-22(27(35)31(4)12-13-33-19(3)14-18(2)30-33)26-23(17-21)29-24(32(26)5)15-20-10-8-7-9-11-20/h7-11,14,16-17H,6,12-13,15H2,1-5H3,(H,28,34)
• InChIKey: HJKXCVNDVWLISD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethyl-5-propanamido-1H-1,3-benzodiazole-7-carboxamide
• IUPAC Traditional name: 2-benzyl-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-N,3-dimethyl-6-propanamido-1,3-benzodiazole-4-carboxamide
• Synonyms: 2-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-N,1-dimethyl-5-(propionylamino)-1H-benzimidazole-7-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.452939
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1297638
• LogD (pH = 7.4): 3.2357957
• Log P: 3.2373357
• Molar Refractivity: 150.1231 cm^3
• Polarizability: 52.770416 Å^3
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.52
• LOG S: -7.13
• Polar Surface Area: 85.05 Å^2
• Rotatable Bonds: 7