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

• ChemBase编号: 793918
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(C(=O)CC1)CCC)CCC2)C(=O)NC1CC1
• Canonical SMILES: CCCN1CC(CCC1=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C20H29N5O3/c1-2-8-23-12-14(4-7-18(23)26)20(28)24-9-3-10-25-16(13-24)11-17(22-25)19(27)21-15-5-6-15/h11,14-15H,2-10,12-13H2,1H3,(H,21,27)
• InChIKey: LNYKXLRMPIPUIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.16862
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.12647393
• LogD (pH = 7.4): -0.12647249
• Log P: -0.12647241
• 摩尔折射率: 115.8339 cm^3
• 极化性: 39.734 Å^3
• 极化表面积: 87.54 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: -0.31
• LOG S: -3.07
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 5