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

• ChemBase编号: 856538
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(1H-1,3-benzodiazole-5-carbonyl)-N-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(1H-benzimidazol-5-ylcarbonyl)-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.744312
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.34981796
• LogD (pH = 7.4): 0.4426156
• Log P: 0.44399673
• 摩尔折射率: 110.9445 cm^3
• 极化性: 38.16604 Å^3
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.28
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 3