N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(1H-1,2,4-triazol-1-yl)acetamide

• ChemBase编号: 519337
• 分子式: C15H18N4O
• 平均质量: 270.32962
• 单一同位素质量: 270.14806122
• SMILES: C1(NC(=O)Cn2ncnc2)(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(Cn1ncnc1)NC1(CC1)Cc1ccc(cc1)C
• InChI: InChI=1S/C15H18N4O/c1-12-2-4-13(5-3-12)8-15(6-7-15)18-14(20)9-19-11-16-10-17-19/h2-5,10-11H,6-9H2,1H3,(H,18,20)
• InChIKey: JJGJREMIFAMDKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(1H-1,2,4-triazol-1-yl)acetamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(1,2,4-triazol-1-yl)acetamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-2-(1H-1,2,4-triazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 14.919425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5249873
• LogD (pH = 7.4): 1.5251894
• Log P: 1.5251919
• 摩尔折射率: 88.4486 cm^3
• 极化性: 29.141764 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 0.92
• LOG S: -1.96
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5