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

• ChemBase编号: 596897
• 分子式: C17H30N6O3S
• 平均质量: 398.5235
• 单一同位素质量: 398.21000985
• SMILES: S(=O)(=O)(N1CCCCCC1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)N1CCCCCC1)N(C)C
• InChI: InChI=1S/C17H30N6O3S/c1-20(2)17(24)21-8-7-11-23-16(14-21)12-15(19-23)13-18-27(25,26)22-9-5-3-4-6-10-22/h12,18H,3-11,13-14H2,1-2H3
• InChIKey: YIFNDLLWSZNGNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(azepane-1-sulfonyl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: 2-{[(azepane-1-sulfonyl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: 2-{[(azepan-1-ylsulfonyl)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: 9.854783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7010467
• LogD (pH = 7.4): -0.70235026
• Log P: -0.70100224
• 摩尔折射率: 115.3264 cm^3
• 极化性: 40.7061 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: -0.16
• LOG S: -3.28
• 极化表面积: 90.78 Å^2
• 可自由旋转的化学键: 2