5-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide

• ChemBase ID: 686033
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(c(c([nH]n1)N)c1ccccc1)C(=O)N(Cc1n[nH]c2c1CCCCC2)C
• Canonical SMILES: CN(C(=O)c1n[nH]c(c1c1ccccc1)N)Cc1n[nH]c2c1CCCCC2
• InChI: InChI=1S/C20H24N6O/c1-26(12-16-14-10-6-3-7-11-15(14)22-23-16)20(27)18-17(19(21)25-24-18)13-8-4-2-5-9-13/h2,4-5,8-9H,3,6-7,10-12H2,1H3,(H,22,23)(H3,21,24,25)
• InChIKey: FJOQUNVQRRRXLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide
• IUPAC Traditional name: 5-amino-N-{1H,4H,5H,6H,7H,8H-cyclohepta[c]pyrazol-3-ylmethyl}-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide
• Synonyms: 5-amino-N-(1,4,5,6,7,8-hexahydrocyclohepta[c]pyrazol-3-ylmethyl)-N-methyl-4-phenyl-1H-pyrazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.252938
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.6397517
• LogD (pH = 7.4): 2.6399007
• Log P: 2.6399086
• Molar Refractivity: 107.2276 cm^3
• Polarizability: 40.465786 Å^3
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.8
• LOG S: -3.39
• Polar Surface Area: 103.69 Å^2
• Rotatable Bonds: 4