N,N-dimethyl-2-{[(pyrrolidine-1-sulfonyl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 709353
• 分子式: C15H26N6O3S
• 平均质量: 370.47034
• 单一同位素质量: 370.17870972
• SMILES: S(=O)(=O)(N1CCCC1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)N1CCCC1)N(C)C
• InChI: InChI=1S/C15H26N6O3S/c1-18(2)15(22)19-6-5-9-21-14(12-19)10-13(17-21)11-16-25(23,24)20-7-3-4-8-20/h10,16H,3-9,11-12H2,1-2H3
• InChIKey: QILSXTYNEYZRIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.067758
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5901774
• LogD (pH = 7.4): -1.5909659
• Log P: -1.5901395
• 摩尔折射率: 106.1244 cm^3
• 极化性: 37.04605 Å^3
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.29
• LOG S: -2.11
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2