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

• ChemBase编号: 856782
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: c1(n(nc(n1)Cc1cc(Cl)ccc1)CC(=O)O)Cn1c(=O)cccc1
• Canonical SMILES: Clc1cccc(c1)Cc1nc(n(n1)CC(=O)O)Cn1ccccc1=O
• InChI: InChI=1S/C17H15ClN4O3/c18-13-5-3-4-12(8-13)9-14-19-15(22(20-14)11-17(24)25)10-21-7-2-1-6-16(21)23/h1-8H,9-11H2,(H,24,25)
• InChIKey: QGZYHBAKNFDEKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6439059
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.57985085
• LogD (pH = 7.4): -0.9167365
• Log P: 2.3014066
• 摩尔折射率: 105.1948 cm^3
• 极化性: 34.79492 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 1.58
• LOG S: -3.17
• 极化表面积: 90.01 Å^2
• 可自由旋转的化学键: 6