N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase编号: 482643
• 分子式: C16H22N6O3S
• 平均质量: 378.44928
• 单一同位素质量: 378.14740959
• SMILES: S(=O)(=O)(c1cnccc1)NCc1nn2c(c1)CN(C(=O)N(C)C)CCC2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1cccnc1)N(C)C
• InChI: InChI=1S/C16H22N6O3S/c1-20(2)16(23)21-7-4-8-22-14(12-21)9-13(19-22)10-18-26(24,25)15-5-3-6-17-11-15/h3,5-6,9,11,18H,4,7-8,10,12H2,1-2H3
• InChIKey: ZTRFDJWGNUYRRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC传统名: N,N-dimethyl-2-(pyridine-3-sulfonamidomethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• 别名: N,N-dimethyl-2-{[(pyridin-3-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: 9.44755
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0904672
• LogD (pH = 7.4): -1.0938132
• Log P: -1.0903811
• 摩尔折射率: 108.0074 cm^3
• 极化性: 37.537678 Å^3
• 极化表面积: 100.43 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: 5
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.88
• 极化表面积: 100.43 Å^2
• 可自由旋转的化学键: 3