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

• ChemBase编号: 489112
• 分子式: C15H16N4O2
• 平均质量: 284.31314
• 单一同位素质量: 284.12732577
• SMILES: n1(c(nc(n1)C)Cc1c([nH]c2c1cccc2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1Cc1c(C)[nH]c2c1cccc2)C
• InChI: InChI=1S/C15H16N4O2/c1-9-12(11-5-3-4-6-13(11)16-9)7-14-17-10(2)18-19(14)8-15(20)21/h3-6,16H,7-8H2,1-2H3,(H,20,21)
• InChIKey: NFKCWGWSJNENPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.935604
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.40996605
• LogD (pH = 7.4): -1.2317847
• Log P: 1.8689811
• 摩尔折射率: 90.2433 cm^3
• 极化性: 30.525097 Å^3
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.5
• LOG S: -2.16
• 极化表面积: 83.8 Å^2
• 可自由旋转的化学键: 4