2-[3-(2-methoxyethyl)-5-[2-(methylamino)pyridin-4-yl]-1H-1,2,4-triazol-1-yl]acetic acid

• ChemBase编号: 794893
• 分子式: C13H17N5O3
• 平均质量: 291.30578
• 单一同位素质量: 291.13313943
• SMILES: n1(c(nc(n1)CCOC)c1cc(ncc1)NC)CC(=O)O
• Canonical SMILES: COCCc1nn(c(n1)c1ccnc(c1)NC)CC(=O)O
• InChI: InChI=1S/C13H17N5O3/c1-14-11-7-9(3-5-15-11)13-16-10(4-6-21-2)17-18(13)8-12(19)20/h3,5,7H,4,6,8H2,1-2H3,(H,14,15)(H,19,20)
• InChIKey: BQLOPBBKXFHINM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.661872
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.1897997
• LogD (pH = 7.4): -2.577032
• Log P: -0.9911359
• 摩尔折射率: 99.4493 cm^3
• 极化性: 28.999804 Å^3
• 极化表面积: 102.16 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: 2
• Log P: 0.91
• LOG S: -1.71
• 极化表面积: 102.16 Å^2
• 可自由旋转的化学键: 7