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

• ChemBase编号: 418264
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: n1(c(nc(n1)C)CN(Cc1cnccc1)C)CC(=O)O
• Canonical SMILES: CN(Cc1nc(nn1CC(=O)O)C)Cc1cccnc1
• InChI: InChI=1S/C13H17N5O2/c1-10-15-12(18(16-10)9-13(19)20)8-17(2)7-11-4-3-5-14-6-11/h3-6H,7-9H2,1-2H3,(H,19,20)
• InChIKey: NAIHXKXMENTNOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3725111
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2516487
• LogD (pH = 7.4): -3.1584282
• Log P: -2.1479602
• 摩尔折射率: 85.1699 cm^3
• 极化性: 27.989548 Å^3
• 极化表面积: 84.14 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: 1
• Log P: 0.03
• LOG S: -3.31
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6