2-[1-(2-chlorophenyl)-3-methyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide

• ChemBase编号: 705539
• 分子式: C17H18ClN7O2
• 平均质量: 387.82352
• 单一同位素质量: 387.12105053
• SMILES: n1(c(=O)n(c(n1)C)CC(=O)NCc1n2c(nn1)CCC2)c1c(Cl)cccc1
• Canonical SMILES: O=C(Cn1c(C)nn(c1=O)c1ccccc1Cl)NCc1nnc2n1CCC2
• InChI: InChI=1S/C17H18ClN7O2/c1-11-22-25(13-6-3-2-5-12(13)18)17(27)24(11)10-16(26)19-9-15-21-20-14-7-4-8-23(14)15/h2-3,5-6H,4,7-10H2,1H3,(H,19,26)
• InChIKey: YFJFLGLASBVDAL-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-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,2,4-triazol-4-yl]-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}acetamide
• 别名: 2-[1-(2-chlorophenyl)-3-methyl-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.031487
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33630115
• LogD (pH = 7.4): 0.33666155
• Log P: 0.33667526
• 摩尔折射率: 99.6882 cm^3
• 极化性: 37.09099 Å^3
• 极化表面积: 95.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.54
• 极化表面积: 99.63 Å^2
• 可自由旋转的化学键: 5