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

• ChemBase编号: 644148
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: c1(c(=O)n(c(cc1C)C)CC)c1nc(n[nH]1)C1CC1
• Canonical SMILES: CCn1c(C)cc(c(c1=O)c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C14H18N4O/c1-4-18-9(3)7-8(2)11(14(18)19)13-15-12(16-17-13)10-5-6-10/h7,10H,4-6H2,1-3H3,(H,15,16,17)
• InChIKey: TXNMRJYZRTWPEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.529111
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2481828
• LogD (pH = 7.4): 2.0198357
• Log P: 2.2521124
• 摩尔折射率: 76.6061 cm^3
• 极化性: 27.619612 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.08
• LOG S: -2.01
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3