2-(4-chlorophenyl)-5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase编号: 452442
• 分子式: C17H14ClN7
• 平均质量: 351.79296
• 单一同位素质量: 351.09992116
• SMILES: c1(n(ccn1)CCn1cnnc1)c1cnc(nc1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1ncc(cn1)c1nccn1CCn1cnnc1
• InChI: InChI=1S/C17H14ClN7/c18-15-3-1-13(2-4-15)16-20-9-14(10-21-16)17-19-5-6-25(17)8-7-24-11-22-23-12-24/h1-6,9-12H,7-8H2
• InChIKey: KFIXZWYKQYBJLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chlorophenyl)-5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC传统名: 2-(4-chlorophenyl)-5-{1-[2-(1,2,4-triazol-4-yl)ethyl]imidazol-2-yl}pyrimidine
• 别名: 2-(4-chlorophenyl)-5-{1-[2-(4H-1,2,4-triazol-4-yl)ethyl]-1H-imidazol-2-yl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4351593
• LogD (pH = 7.4): 1.8174381
• Log P: 1.8262355
• 摩尔折射率: 118.048 cm^3
• 极化性: 36.821022 Å^3
• 极化表面积: 74.31 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: 5
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.12
• 极化表面积: 74.31 Å^2
• 可自由旋转的化学键: 5