2-[3-(1H-indol-3-yl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 834193
• 分子式: C17H17N7O2
• 平均质量: 351.36258
• 单一同位素质量: 351.14437282
• SMILES: c1(nc(n(n1)CC(=O)O)C(Cn1ncnc1)C)c1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)Cn1nc(nc1C(Cn1cncn1)C)c1c[nH]c2c1cccc2
• InChI: InChI=1S/C17H17N7O2/c1-11(7-23-10-18-9-20-23)17-21-16(22-24(17)8-15(25)26)13-6-19-14-5-3-2-4-12(13)14/h2-6,9-11,19H,7-8H2,1H3,(H,25,26)
• InChIKey: HURGUECPGYCAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1H-indol-3-yl)-5-[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]-1H-1,2,4-triazol-1-yl]acetic acid
• IUPAC传统名: [3-(1H-indol-3-yl)-5-[1-(1,2,4-triazol-1-yl)propan-2-yl]-1,2,4-triazol-1-yl]acetic acid
• 别名: {3-(1H-indol-3-yl)-5-[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]-1H-1,2,4-triazol-1-yl}acetic acid

理论计算性质

JChem

• Acid pKa: 3.839784
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19373594
• LogD (pH = 7.4): -1.4052088
• Log P: 1.7310681
• 摩尔折射率: 128.0087 cm^3
• 极化性: 36.82395 Å^3
• 极化表面积: 114.51 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: 0.97
• LOG S: -2.19
• 极化表面积: 114.51 Å^2
• 可自由旋转的化学键: 6