2-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 322642
• 分子式: C20H25N5O
• 平均质量: 351.4454
• 单一同位素质量: 351.20591045
• SMILES: c1(c2c(nn(c2C)CC)C)nc(C2(CC2)c2ccccc2)nn1CCO
• Canonical SMILES: OCCn1nc(nc1c1c(C)nn(c1C)CC)C1(CC1)c1ccccc1
• InChI: InChI=1S/C20H25N5O/c1-4-24-15(3)17(14(2)22-24)18-21-19(23-25(18)12-13-26)20(10-11-20)16-8-6-5-7-9-16/h5-9,26H,4,10-13H2,1-3H3
• InChIKey: JWVCNJWIHIFTMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-3-(1-phenylcyclopropyl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[5-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-3-(1-phenylcyclopropyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0558577
• LogD (pH = 7.4): 3.0565674
• Log P: 3.0565765
• 摩尔折射率: 146.0366 cm^3
• 极化性: 38.99227 Å^3
• 极化表面积: 68.76 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: 4
• 质子供体: 1
• Log P: 3.01
• LOG S: -4.33
• 极化表面积: 68.76 Å^2
• 可自由旋转的化学键: 6