2-[3-(cyclopropylmethyl)-5-[2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 363188
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(nn1CCO)CC1CC1)c1c(n2nccc2)cccc1
• Canonical SMILES: OCCn1nc(nc1c1ccccc1n1cccn1)CC1CC1
• InChI: InChI=1S/C17H19N5O/c23-11-10-22-17(19-16(20-22)12-13-6-7-13)14-4-1-2-5-15(14)21-9-3-8-18-21/h1-5,8-9,13,23H,6-7,10-12H2
• InChIKey: IWCUCSROZPANJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(cyclopropylmethyl)-5-[2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(cyclopropylmethyl)-5-[2-(pyrazol-1-yl)phenyl]-1,2,4-triazol-1-yl]ethanol
• 别名: 2-{3-(cyclopropylmethyl)-5-[2-(1H-pyrazol-1-yl)phenyl]-1H-1,2,4-triazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.384727
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4454658
• LogD (pH = 7.4): 2.4455612
• Log P: 2.4455624
• 摩尔折射率: 110.4898 cm^3
• 极化性: 34.382446 Å^3
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.42
• LOG S: -3.52
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6