1-{1-[1-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}ethan-1-one

• ChemBase编号: 782641
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1(nc(c(c1C)C(=O)C)C)C(Cc1nc(nn1c1ccccc1)C1CC1)C
• Canonical SMILES: CC(=O)c1c(C)nn(c1C)C(Cc1nc(nn1c1ccccc1)C1CC1)C
• InChI: InChI=1S/C21H25N5O/c1-13(25-15(3)20(16(4)27)14(2)23-25)12-19-22-21(17-10-11-17)24-26(19)18-8-6-5-7-9-18/h5-9,13,17H,10-12H2,1-4H3
• InChIKey: XGQJSJFPAVOTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[1-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)propan-2-yl]-3,5-dimethyl-1H-pyrazol-4-yl}ethan-1-one
• IUPAC传统名: 1-{1-[1-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)propan-2-yl]-3,5-dimethylpyrazol-4-yl}ethanone
• 别名: 1-{1-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1-methylethyl]-3,5-dimethyl-1H-pyrazol-4-yl}ethanone

理论计算性质

JChem

• Acid pKa: 15.324205
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2161007
• LogD (pH = 7.4): 3.2168133
• Log P: 3.2168224
• 摩尔折射率: 117.7226 cm^3
• 极化性: 40.270226 Å^3
• 极化表面积: 65.6 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: 0
• Log P: 3.19
• LOG S: -4.58
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 6