4-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-1-methyl-1,2-dihydropyridin-2-one

• ChemBase编号: 671931
• 分子式: C16H15ClN4O
• 平均质量: 314.7695
• 单一同位素质量: 314.0934388
• SMILES: n1(c(nc(n1)C)c1cc(=O)n(cc1)C)Cc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cn1nc(nc1c1ccn(c(=O)c1)C)C
• InChI: InChI=1S/C16H15ClN4O/c1-11-18-16(13-6-7-20(2)15(22)9-13)21(19-11)10-12-4-3-5-14(17)8-12/h3-9H,10H2,1-2H3
• InChIKey: NNOXJSQCZMYUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-chlorophenyl)methyl]-3-methyl-1H-1,2,4-triazol-5-yl}-1-methyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-{2-[(3-chlorophenyl)methyl]-5-methyl-1,2,4-triazol-3-yl}-1-methylpyridin-2-one
• 别名: 4-[1-(3-chlorobenzyl)-3-methyl-1H-1,2,4-triazol-5-yl]-1-methylpyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0221303
• LogD (pH = 7.4): 3.0221336
• Log P: 3.0221336
• 摩尔折射率: 98.9155 cm^3
• 极化性: 32.367397 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 1.9
• LOG S: -3.12
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3