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

• ChemBase编号: 442638
• 分子式: C18H27N5O2
• 平均质量: 345.43928
• 单一同位素质量: 345.21647513
• SMILES: c1(nn2c(c1)CN(C(=O)C1CN(CCC1)C)CCC2)C(=O)NC1CC1
• Canonical SMILES: CN1CCCC(C1)C(=O)N1CCCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C18H27N5O2/c1-21-7-2-4-13(11-21)18(25)22-8-3-9-23-15(12-22)10-16(20-23)17(24)19-14-5-6-14/h10,13-14H,2-9,11-12H2,1H3,(H,19,24)
• InChIKey: WZXGWMXQNMZAGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-5-(1-methylpiperidine-3-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: N-cyclopropyl-5-(1-methylpiperidine-3-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: N-cyclopropyl-5-[(1-methylpiperidin-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: 14.168624
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2903197
• LogD (pH = 7.4): -1.7330153
• Log P: -0.053902596
• 摩尔折射率: 106.9358 cm^3
• 极化性: 36.33438 Å^3
• 极化表面积: 70.47 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: -0.3
• LOG S: -2.77
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 3