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

• ChemBase编号: 853256
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCCn1nnc(c1)C)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCCn1nnc(c1)C)C(=O)O
• InChI: InChI=1S/C15H22N6O2/c1-3-21-13-5-4-11(8-12(13)14(18-21)15(22)23)16-6-7-20-9-10(2)17-19-20/h9,11,16H,3-8H2,1-2H3,(H,22,23)
• InChIKey: UAQGKODMSADLMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.049108
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5360075
• LogD (pH = 7.4): -1.5359852
• Log P: -1.53517
• 摩尔折射率: 108.1504 cm^3
• 极化性: 32.04695 Å^3
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.31
• LOG S: -3.1
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6