1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-imidazole-4-sulfonamide

• ChemBase编号: 859379
• 分子式: C16H26N6O2S
• 平均质量: 366.48164
• 单一同位素质量: 366.1837951
• SMILES: c1(S(=O)(=O)NCc2nn3c(c2)CN(CC(C)C)CCC3)ncn(c1)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNS(=O)(=O)c1ncn(c1)C)C
• InChI: InChI=1S/C16H26N6O2S/c1-13(2)9-21-5-4-6-22-15(10-21)7-14(19-22)8-18-25(23,24)16-11-20(3)12-17-16/h7,11-13,18H,4-6,8-10H2,1-3H3
• InChIKey: AFGVKPIOLOXOAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1H-imidazole-4-sulfonamide
• IUPAC传统名: 1-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}imidazole-4-sulfonamide
• 别名: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methyl-1H-imidazole-4-sulfonamide

理论计算性质

JChem

• Acid pKa: 8.881128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.125007
• LogD (pH = 7.4): -0.3886752
• Log P: 0.22105514
• 摩尔折射率: 109.3322 cm^3
• 极化性: 37.91935 Å^3
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.36
• LOG S: -1.87
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5