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

• ChemBase编号: 428305
• 分子式: C17H17ClN4O2S
• 平均质量: 376.86048
• 单一同位素质量: 376.07607448
• SMILES: n1(nc(nc1CCc1c(ncs1)C)Cc1cc(Cl)ccc1)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCc1scnc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H17ClN4O2S/c1-11-14(25-10-19-11)5-6-16-20-15(21-22(16)9-17(23)24)8-12-3-2-4-13(18)7-12/h2-4,7,10H,5-6,8-9H2,1H3,(H,23,24)
• InChIKey: VGSJBCDEMUXXGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.217799
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.024803
• LogD (pH = 7.4): 0.32345578
• Log P: 3.0953398
• 摩尔折射率: 107.8728 cm^3
• 极化性: 36.41617 Å^3
• 极化表面积: 80.9 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: 5
• 质子供体: 1
• Log P: 2.53
• LOG S: -3.71
• 极化表面积: 80.9 Å^2
• 可自由旋转的化学键: 7