2-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 677336
• 分子式: C17H20ClN5O3
• 平均质量: 377.8254
• 单一同位素质量: 377.12546721
• SMILES: c1(c2c(cn(n2)C)Cl)nc(nn1CCO)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: OCCn1nc(nc1c1nn(cc1Cl)C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C17H20ClN5O3/c1-22-10-12(18)16(21-22)17-19-15(20-23(17)6-7-24)9-11-4-5-13(25-2)14(8-11)26-3/h4-5,8,10,24H,6-7,9H2,1-3H3
• InChIKey: NRJWBJDZRUCERH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(4-chloro-1-methylpyrazol-3-yl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(4-chloro-1-methyl-1H-pyrazol-3-yl)-3-(3,4-dimethoxybenzyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381241
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.252528
• LogD (pH = 7.4): 2.252531
• Log P: 2.252531
• 摩尔折射率: 131.1383 cm^3
• 极化性: 37.692726 Å^3
• 极化表面积: 87.22 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: 6
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.8
• 极化表面积: 87.22 Å^2
• 可自由旋转的化学键: 7