N-cyclopropyl-3-(5-{imidazo[1,2-a]pyridine-3-carbonyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

• ChemBase编号: 554347
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2n(nc(c2)CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)c1cnc2n1cccc2
• InChI: InChI=1S/C21H24N6O2/c28-20(23-15-5-6-15)8-7-16-12-17-14-25(9-3-11-27(17)24-16)21(29)18-13-22-19-4-1-2-10-26(18)19/h1-2,4,10,12-13,15H,3,5-9,11,14H2,(H,23,28)
• InChIKey: RRKZZLCLQKVDCY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.268924
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.30437192
• LogD (pH = 7.4): -0.22430107
• Log P: -0.22315703
• 摩尔折射率: 120.3905 cm^3
• 极化性: 40.71903 Å^3
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5
• 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: -2.86
• 极化表面积: 84.53 Å^2
• 可自由旋转的化学键: 5