2-{3-[(3-chlorophenyl)methyl]-5-(2,6-dimethylpyrimidin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 736389
• 分子式: C17H18ClN5O
• 平均质量: 343.81072
• 单一同位素质量: 343.1199879
• SMILES: c1(nc(nn1CCO)Cc1cc(Cl)ccc1)c1nc(nc(c1)C)C
• Canonical SMILES: OCCn1nc(nc1c1cc(C)nc(n1)C)Cc1cccc(c1)Cl
• InChI: InChI=1S/C17H18ClN5O/c1-11-8-15(20-12(2)19-11)17-21-16(22-23(17)6-7-24)10-13-4-3-5-14(18)9-13/h3-5,8-9,24H,6-7,10H2,1-2H3
• InChIKey: RBHCIURSODAPRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[(3-chlorophenyl)methyl]-5-(2,6-dimethylpyrimidin-4-yl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{3-[(3-chlorophenyl)methyl]-5-(2,6-dimethylpyrimidin-4-yl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[3-(3-chlorobenzyl)-5-(2,6-dimethylpyrimidin-4-yl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.382168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0886953
• LogD (pH = 7.4): 3.089164
• Log P: 3.08917
• 摩尔折射率: 115.1887 cm^3
• 极化性: 35.724525 Å^3
• 极化表面积: 76.72 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: 5
• 质子供体: 1
• Log P: 2.9
• LOG S: -4.18
• 极化表面积: 76.72 Å^2
• 可自由旋转的化学键: 5