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

• ChemBase编号: 505802
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC1CCC1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1)NC1CCC1
• InChI: InChI=1S/C22H24N4O2/c27-20(23-19-12-7-13-19)16-26-22(28)25(15-14-17-8-3-1-4-9-17)21(24-26)18-10-5-2-6-11-18/h1-6,8-11,19H,7,12-16H2,(H,23,27)
• InChIKey: PBMHJTGXIVDSLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.060281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5596523
• LogD (pH = 7.4): 3.5596523
• Log P: 3.5596523
• 摩尔折射率: 107.6128 cm^3
• 极化性: 41.144524 Å^3
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.73
• LOG S: -3.42
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7