3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1-ethyl-6-methyl-2-propyl-1,4-dihydropyridin-4-one

• ChemBase编号: 676163
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(c2c(n(c(cc2=O)C)CC)CCC)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: CCCc1n(CC)c(C)cc(=O)c1c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C22H26N4O/c1-4-9-18-20(19(27)14-15(3)25(18)5-2)22-23-21(16-12-13-16)24-26(22)17-10-7-6-8-11-17/h6-8,10-11,14,16H,4-5,9,12-13H2,1-3H3
• InChIKey: KTLFWHNPRXYVPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1-ethyl-6-methyl-2-propyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)-1-ethyl-6-methyl-2-propylpyridin-4-one
• 别名: 3-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)-1-ethyl-6-methyl-2-propylpyridin-4(1H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.0951815
• LogD (pH = 7.4): 5.095182
• Log P: 5.095182
• 摩尔折射率: 111.9116 cm^3
• 极化性: 41.5772 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.51
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 6