N-{1-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

• ChemBase编号: 606728
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: c1(n(nc(n1)C(C)C)c1c(OC)cccc1)C(NC(=O)C)C(C)C
• Canonical SMILES: COc1ccccc1n1nc(nc1C(C(C)C)NC(=O)C)C(C)C
• InChI: InChI=1S/C18H26N4O2/c1-11(2)16(19-13(5)23)18-20-17(12(3)4)21-22(18)14-9-7-8-10-15(14)24-6/h7-12,16H,1-6H3,(H,19,23)
• InChIKey: GPVKXQZJPHNXQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxyphenyl)-3-(propan-2-yl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide
• IUPAC传统名: N-{1-[5-isopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]-2-methylpropyl}acetamide
• 别名: N-{1-[3-isopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]-2-methylpropyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.073701
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4007325
• LogD (pH = 7.4): 3.4007406
• Log P: 3.4007416
• 摩尔折射率: 94.6165 cm^3
• 极化性: 36.742466 Å^3
• 极化表面积: 69.04 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: 1
• Log P: 3.0
• LOG S: -4.17
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6