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

• ChemBase编号: 823001
• 分子式: C15H18N4O2
• 平均质量: 286.32902
• 单一同位素质量: 286.14297584
• SMILES: C1(CC1)(C(=O)NCc1nc([nH]n1)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C1(CC1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C15H18N4O2/c1-10-17-13(19-18-10)9-16-14(20)15(7-8-15)11-3-5-12(21-2)6-4-11/h3-6H,7-9H2,1-2H3,(H,16,20)(H,17,18,19)
• InChIKey: ARICLMYDBWCXLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.045171
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5911435
• LogD (pH = 7.4): 1.5821512
• Log P: 1.5916007
• 摩尔折射率: 79.2465 cm^3
• 极化性: 29.829504 Å^3
• 极化表面积: 79.9 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: 2
• Log P: 0.35
• LOG S: -2.9
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 5