N-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 736364
• 分子式: C12H17N7OS
• 平均质量: 307.37468
• 单一同位素质量: 307.1215292
• SMILES: c1(n[nH]c2c1CCCC2)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1n[nH]c2c1CCCC2)NCCSc1nnnn1C
• InChI: InChI=1S/C12H17N7OS/c1-19-12(16-17-18-19)21-7-6-13-11(20)10-8-4-2-3-5-9(8)14-15-10/h2-7H2,1H3,(H,13,20)(H,14,15)
• InChIKey: WKEACEWTDQJZAV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.058751
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1879086
• LogD (pH = 7.4): 1.1879119
• Log P: 1.1879128
• 摩尔折射率: 94.8632 cm^3
• 极化性: 29.746258 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 0.45
• LOG S: -1.83
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 5