2-[1-(4-chlorophenyl)-5-oxo-3-phenyl-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(cyclopropylmethyl)acetamide

• ChemBase编号: 518400
• 分子式: C20H19ClN4O2
• 平均质量: 382.84346
• 单一同位素质量: 382.11965355
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCC1CC1
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1)NCC1CC1
• InChI: InChI=1S/C20H19ClN4O2/c21-16-8-10-17(11-9-16)25-20(27)24(13-18(26)22-12-14-6-7-14)19(23-25)15-4-2-1-3-5-15/h1-5,8-11,14H,6-7,12-13H2,(H,22,26)
• InChIKey: PVEQROXPYVHDIN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.418987
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6789653
• LogD (pH = 7.4): 3.6789653
• Log P: 3.6789653
• 摩尔折射率: 102.9574 cm^3
• 极化性: 39.326805 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.78
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6