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

• ChemBase编号: 526267
• 分子式: C14H21N7O2S
• 平均质量: 351.42724
• 单一同位素质量: 351.14774395
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCSc1n(nnn1)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCSc1nnnn1C)C(=O)O
• InChI: InChI=1S/C14H21N7O2S/c1-3-21-11-5-4-9(8-10(11)12(17-21)13(22)23)15-6-7-24-14-16-18-19-20(14)2/h9,15H,3-8H2,1-2H3,(H,22,23)
• InChIKey: PATDXKPUIUFJFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.052507
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2821115
• LogD (pH = 7.4): -1.2841563
• Log P: -1.2813252
• 摩尔折射率: 116.2105 cm^3
• 极化性: 34.374504 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 0.49
• LOG S: -2.18
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 7