1-[(2,6-dichlorophenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-5-yl)-1,2-dihydropyridin-2-one

• ChemBase编号: 727432
• 分子式: C15H12Cl2N4O
• 平均质量: 335.18798
• 单一同位素质量: 334.03881638
• SMILES: c1(c2ncnn2C)c(=O)n(Cc2c(Cl)cccc2Cl)ccc1
• Canonical SMILES: Clc1cccc(c1Cn1cccc(c1=O)c1ncnn1C)Cl
• InChI: InChI=1S/C15H12Cl2N4O/c1-20-14(18-9-19-20)10-4-3-7-21(15(10)22)8-11-12(16)5-2-6-13(11)17/h2-7,9H,8H2,1H3
• InChIKey: BBNLJLYLUMSPNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-dichlorophenyl)methyl]-3-(1-methyl-1H-1,2,4-triazol-5-yl)-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-[(2,6-dichlorophenyl)methyl]-3-(2-methyl-1,2,4-triazol-3-yl)pyridin-2-one
• 别名: 1-(2,6-dichlorobenzyl)-3-(1-methyl-1H-1,2,4-triazol-5-yl)pyridin-2(1H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9600732
• LogD (pH = 7.4): 2.9600735
• Log P: 2.9600735
• 摩尔折射率: 99.171 cm^3
• 极化性: 32.528027 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: 2.31
• LOG S: -3.62
• 极化表面积: 52.71 Å^2
• 可自由旋转的化学键: 3