5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 850324
• 分子式: C13H20N8OS
• 平均质量: 336.4159
• 单一同位素质量: 336.1480783
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)NCCSc1nnnn1C
• InChI: InChI=1S/C13H20N8OS/c1-19-5-3-6-21-10(9-19)8-11(16-21)12(22)14-4-7-23-13-15-17-18-20(13)2/h8H,3-7,9H2,1-2H3,(H,14,22)
• InChIKey: DSMFDELOOFFVTO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-methyl-N-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-methyl-N-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.054016
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.6847767
• LogD (pH = 7.4): -0.30664012
• Log P: -0.15492627
• 摩尔折射率: 113.8821 cm^3
• 极化性: 33.171288 Å^3
• 极化表面积: 93.76 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: 6
• 质子供体: 1
• Log P: -0.37
• LOG S: -2.65
• 极化表面积: 93.76 Å^2
• 可自由旋转的化学键: 5