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

• ChemBase编号: 515006
• 分子式: C18H16ClN5O3
• 平均质量: 385.80434
• 单一同位素质量: 385.09416708
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCC(=O)N
• Canonical SMILES: O=C(Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1)NCC(=O)N
• InChI: InChI=1S/C18H16ClN5O3/c19-13-6-8-14(9-7-13)24-18(27)23(11-16(26)21-10-15(20)25)17(22-24)12-4-2-1-3-5-12/h1-9H,10-11H2,(H2,20,25)(H,21,26)
• InChIKey: ZDKUOUVVLNMUHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.690406
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5694284
• LogD (pH = 7.4): 1.569409
• Log P: 1.5694287
• 摩尔折射率: 98.9222 cm^3
• 极化性: 37.64245 Å^3
• 极化表面积: 108.1 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: 2
• Log P: 0.68
• LOG S: -2.59
• 极化表面积: 112.01 Å^2
• 可自由旋转的化学键: 6