N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyridin-3-yl)propanamide

• ChemBase编号: 641583
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: c12n(nc(c1)CNC(=O)CCc1cnccc1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(CCc1cccnc1)NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1
• InChI: InChI=1S/C21H27N5O2/c27-20(8-7-16-4-2-9-22-13-16)23-14-18-12-19-15-25(10-3-11-26(19)24-18)21(28)17-5-1-6-17/h2,4,9,12-13,17H,1,3,5-8,10-11,14-15H2,(H,23,27)
• InChIKey: CVSGCZGPGHRKJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({5-cyclobutanecarbonyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyridin-3-yl)propanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(pyridin-3-yl)propanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-pyridin-3-ylpropanamide

理论计算性质

JChem

• Acid pKa: 15.0813265
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5975803
• LogD (pH = 7.4): 0.6881982
• Log P: 0.6895208
• 摩尔折射率: 117.1104 cm^3
• 极化性: 40.734993 Å^3
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.26
• LOG S: -1.77
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 6