2-[1-(2-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 574577
• 分子式: C18H18ClN5O2
• 平均质量: 371.82082
• 单一同位素质量: 371.11490252
• SMILES: n1(c(=O)n(c(n1)C)CC(=O)NCCc1ncccc1)c1c(Cl)cccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1Cl)NCCc1ccccn1
• InChI: InChI=1S/C18H18ClN5O2/c1-13-22-24(16-8-3-2-7-15(16)19)18(26)23(13)12-17(25)21-11-9-14-6-4-5-10-20-14/h2-8,10H,9,11-12H2,1H3,(H,21,25)
• InChIKey: CDNMBMXCXBBACH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.32008
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8255017
• LogD (pH = 7.4): 1.8689141
• Log P: 1.869499
• 摩尔折射率: 96.9778 cm^3
• 极化性: 37.372536 Å^3
• 极化表面积: 77.9 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: 1
• Log P: 1.54
• LOG S: -1.93
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 6