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

• ChemBase编号: 329262
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: n1(c(nc(n1)Cc1cc(Cl)ccc1)CCn1c(ncc1)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(nc1CCn1ccnc1C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c1-12-19-6-8-22(12)7-5-16-20-15(21-23(16)11-17(24)25)10-13-3-2-4-14(18)9-13/h2-4,6,8-9H,5,7,10-11H2,1H3,(H,24,25)
• InChIKey: MFFOTKHVYSIUKZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 1.61
• LOG S: -2.8

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 3.6809385
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9833804
• LogD (pH = 7.4): 0.65938985
• Log P: 0.96695954
• 摩尔折射率: 105.3024 cm^3
• 极化性: 35.433933 Å^3
• 极化表面积: 85.83 Å^2