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

• ChemBase编号: 317642
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)NC1CC1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1)NC1CC1
• InChI: InChI=1S/C21H22N4O2/c26-19(22-18-11-12-18)15-25-21(27)24(14-13-16-7-3-1-4-8-16)20(23-25)17-9-5-2-6-10-17/h1-10,18H,11-15H2,(H,22,26)
• InChIKey: VRRCOHPAUPOCKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-4,5-dihydro-1H-1,2,4-triazol-1-yl]acetamide
• IUPAC传统名: N-cyclopropyl-2-[5-oxo-3-phenyl-4-(2-phenylethyl)-1,2,4-triazol-1-yl]acetamide
• 别名: N-cyclopropyl-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: 15.021689
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1150837
• LogD (pH = 7.4): 3.1150837
• Log P: 3.1150837
• 摩尔折射率: 103.0118 cm^3
• 极化性: 39.303524 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: 1.17
• LOG S: -2.84
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 7