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

• ChemBase编号: 538028
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c12n(nc(c1)CNC(=O)CCN1C(=O)CCC1)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(NCc1nn2c(c1)CN(CCC2)C(=O)C1CCC1)CCN1CCCC1=O
• InChI: InChI=1S/C20H29N5O3/c26-18(7-11-23-8-2-6-19(23)27)21-13-16-12-17-14-24(9-3-10-25(17)22-16)20(28)15-4-1-5-15/h12,15H,1-11,13-14H2,(H,21,26)
• InChIKey: PNFLXGXIHJOLOI-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-(2-oxopyrrolidin-1-yl)propanamide
• IUPAC传统名: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-3-(2-oxopyrrolidin-1-yl)propanamide
• 别名: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-3-(2-oxopyrrolidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.2096405
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7893355
• LogD (pH = 7.4): -0.7893071
• Log P: -0.78930676
• 摩尔折射率: 115.2393 cm^3
• 极化性: 39.931076 Å^3
• 极化表面积: 87.54 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: -1.2
• LOG S: -2.31
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 6