N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide

• ChemBase编号: 378184
• 分子式: C14H17N5O
• 平均质量: 271.31768
• 单一同位素质量: 271.14331019
• SMILES: n1n[nH]c(n1)CC(=O)NC1(CC1)Cc1ccc(cc1)C
• Canonical SMILES: O=C(NC1(CC1)Cc1ccc(cc1)C)Cc1nnn[nH]1
• InChI: InChI=1S/C14H17N5O/c1-10-2-4-11(5-3-10)9-14(6-7-14)15-13(20)8-12-16-18-19-17-12/h2-5H,6-9H2,1H3,(H,15,20)(H,16,17,18,19)
• InChIKey: MHRPUVPESHCUFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• IUPAC传统名: N-{1-[(4-methylphenyl)methyl]cyclopropyl}-2-(1H-1,2,3,4-tetrazol-5-yl)acetamide
• 别名: N-[1-(4-methylbenzyl)cyclopropyl]-2-(1H-tetrazol-5-yl)acetamide

理论计算性质

JChem

• Acid pKa: 3.250486
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.052768424
• LogD (pH = 7.4): -0.033566076
• Log P: 1.5769513
• 摩尔折射率: 77.3319 cm^3
• 极化性: 28.2948 Å^3
• 极化表面积: 83.56 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: 0.87
• LOG S: -1.92
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5