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

• ChemBase编号: 592498
• 分子式: C15H16N6O2
• 平均质量: 312.32654
• 单一同位素质量: 312.13347378
• SMILES: n1c(n(nc1c1ccncc1)CC(=O)O)Cn1c(c(nc1)C)C
• Canonical SMILES: OC(=O)Cn1nc(nc1Cn1cnc(c1C)C)c1ccncc1
• InChI: InChI=1S/C15H16N6O2/c1-10-11(2)20(9-17-10)7-13-18-15(12-3-5-16-6-4-12)19-21(13)8-14(22)23/h3-6,9H,7-8H2,1-2H3,(H,22,23)
• InChIKey: SNTJTCVRHZQJLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8059087
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.92064095
• LogD (pH = 7.4): -1.3959812
• Log P: -0.9074546
• 摩尔折射率: 105.0066 cm^3
• 极化性: 31.562153 Å^3
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.01
• LOG S: -1.95
• 极化表面积: 98.72 Å^2
• 可自由旋转的化学键: 5