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

• ChemBase编号: 720912
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1c(Cl)cccc1)CC(=O)NC1CC1
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccccc1Cl)c1ccccc1)NC1CC1
• InChI: InChI=1S/C19H17ClN4O2/c20-15-8-4-5-9-16(15)24-19(26)23(12-17(25)21-14-10-11-14)18(22-24)13-6-2-1-3-7-13/h1-9,14H,10-12H2,(H,21,25)
• InChIKey: WRIXMOBSLSBTGI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.261863
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3639526
• LogD (pH = 7.4): 3.3639526
• Log P: 3.3639526
• 摩尔折射率: 98.2266 cm^3
• 极化性: 37.510586 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.85
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 5