N-cyclopropyl-5-{pyrazolo[1,5-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 604806
• 分子式: C19H20N6O2
• 平均质量: 364.4011
• 单一同位素质量: 364.16477391
• SMILES: c1(C(=O)N2Cc3n(nc(c3)C(=O)NC3CC3)CCC2)c2n(nc1)cccc2
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1cnn2c1cccc2)NC1CC1
• InChI: InChI=1S/C19H20N6O2/c26-18(21-13-5-6-13)16-10-14-12-23(7-3-9-24(14)22-16)19(27)15-11-20-25-8-2-1-4-17(15)25/h1-2,4,8,10-11,13H,3,5-7,9,12H2,(H,21,26)
• InChIKey: RQMHRYYZEPYBSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.168588
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6876642
• LogD (pH = 7.4): 0.68767554
• Log P: 0.6876757
• 摩尔折射率: 121.9539 cm^3
• 极化性: 37.494057 Å^3
• 极化表面积: 84.53 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: 1
• Log P: 0.6
• LOG S: -2.37
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 3