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

• ChemBase编号: 632175
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: n1(c(=O)n(nc1C)CC(=O)NC1CCC1)CCc1ccccc1
• Canonical SMILES: O=C(Cn1nc(n(c1=O)CCc1ccccc1)C)NC1CCC1
• InChI: InChI=1S/C17H22N4O2/c1-13-19-21(12-16(22)18-15-8-5-9-15)17(23)20(13)11-10-14-6-3-2-4-7-14/h2-4,6-7,15H,5,8-12H2,1H3,(H,18,22)
• InChIKey: DHIQYPMTCCXTAE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.118211
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.705478
• LogD (pH = 7.4): 1.705478
• Log P: 1.705478
• 摩尔折射率: 86.9423 cm^3
• 极化性: 33.41858 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: -0.02
• LOG S: -2.79
• 极化表面积: 68.92 Å^2
• 可自由旋转的化学键: 6