2-(3-cyclopropyl-5-{[methyl(pyridin-2-ylmethyl)amino]methyl}-1H-1,2,4-triazol-1-yl)acetic acid

• ChemBase编号: 838955
• 分子式: C15H19N5O2
• 平均质量: 301.34366
• 单一同位素质量: 301.15387487
• SMILES: n1c(n(nc1C1CC1)CC(=O)O)CN(Cc1ncccc1)C
• Canonical SMILES: CN(Cc1nc(nn1CC(=O)O)C1CC1)Cc1ccccn1
• InChI: InChI=1S/C15H19N5O2/c1-19(8-12-4-2-3-7-16-12)9-13-17-15(11-5-6-11)18-20(13)10-14(21)22/h2-4,7,11H,5-6,8-10H2,1H3,(H,21,22)
• InChIKey: GXUDETRVMHCXKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1544232
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1870522
• LogD (pH = 7.4): -2.3134897
• Log P: -0.6636159
• 摩尔折射率: 92.0469 cm^3
• 极化性: 30.93891 Å^3
• 极化表面积: 84.14 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: 6
• 质子供体: 1
• Log P: 0.01
• LOG S: -3.49
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 7