5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 856538
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: c1(nn2c(c1)CN(C(=O)c1cc3nc[nH]c3cc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ccc2c(c1)nc[nH]2)NC1CC1
• InChI: InChI=1S/C19H20N6O2/c26-18(22-13-3-4-13)17-9-14-10-24(6-1-7-25(14)23-17)19(27)12-2-5-15-16(8-12)21-11-20-15/h2,5,8-9,11,13H,1,3-4,6-7,10H2,(H,20,21)(H,22,26)
• InChIKey: PFMBHYKPEARPET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: 5-(1H-benzimidazol-5-ylcarbonyl)-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.744312
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.34981796
• LogD (pH = 7.4): 0.4426156
• Log P: 0.44399673
• Molar Refractivity: 110.9445 cm^3
• Polarizability: 38.16604 Å^3
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.49
• LOG S: -2.28
• Polar Surface Area: 95.91 Å^2
• Rotatable Bonds: 3