1-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide

• ChemBase编号: 685292
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(C2(CC2)C(=O)N)n(nc(n1)C1CC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1nc(nc1C1(CC1)C(=O)N)C1CC1
• InChI: InChI=1S/C16H18N4O2/c1-22-12-5-3-2-4-11(12)20-15(16(8-9-16)14(17)21)18-13(19-20)10-6-7-10/h2-5,10H,6-9H2,1H3,(H2,17,21)
• InChIKey: CYMJITVKHNYNQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]cyclopropane-1-carboxamide
• IUPAC传统名: 1-[5-cyclopropyl-2-(2-methoxyphenyl)-1,2,4-triazol-3-yl]cyclopropane-1-carboxamide
• 别名: 1-[3-cyclopropyl-1-(2-methoxyphenyl)-1H-1,2,4-triazol-5-yl]cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 15.636677
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2605252
• LogD (pH = 7.4): 2.2605352
• Log P: 2.2605355
• 摩尔折射率: 81.9609 cm^3
• 极化性: 31.610458 Å^3
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.34
• 极化表面积: 83.03 Å^2
• 可自由旋转的化学键: 5