2-[3-benzyl-1-(2-methoxyphenyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(1-cyclopropylethyl)acetamide

• ChemBase编号: 451114
• 分子式: C23H26N4O3
• 平均质量: 406.47754
• 单一同位素质量: 406.20049071
• SMILES: n1(c(=O)n(c(n1)Cc1ccccc1)CC(=O)NC(C1CC1)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(n(c1=O)CC(=O)NC(C1CC1)C)Cc1ccccc1
• InChI: InChI=1S/C23H26N4O3/c1-16(18-12-13-18)24-22(28)15-26-21(14-17-8-4-3-5-9-17)25-27(23(26)29)19-10-6-7-11-20(19)30-2/h3-11,16,18H,12-15H2,1-2H3,(H,24,28)
• InChIKey: GIUOGWBLYLPYTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.098968
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3139899
• LogD (pH = 7.4): 3.3139899
• Log P: 3.3139899
• 摩尔折射率: 113.086 cm^3
• 极化性: 43.661873 Å^3
• 极化表面积: 74.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.84
• LOG S: -4.59
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 8