2-(cyclopropanesulfonamidomethyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 537555
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: S(=O)(=O)(C1CC1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)C1CC1)N(C)C
• InChI: InChI=1S/C14H23N5O3S/c1-17(2)14(20)18-6-3-7-19-12(10-18)8-11(16-19)9-15-23(21,22)13-4-5-13/h8,13,15H,3-7,9-10H2,1-2H3
• InChIKey: KVRACNYGNOJTAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(cyclopropanesulfonamidomethyl)-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-(cyclopropanesulfonamidomethyl)-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(cyclopropylsulfonyl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

理论计算性质

JChem

• Acid pKa: 10.201944
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.2173269
• LogD (pH = 7.4): -1.2178987
• Log P: -1.2172918
• 摩尔折射率: 97.4741 cm^3
• 极化性: 33.689056 Å^3
• 极化表面积: 87.54 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: -0.91
• LOG S: -2.22
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 3