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

• ChemBase编号: 610511
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: c1(nnn[nH]1)c1c(C(=O)NC2(CC2)Cc2c(C)cccc2)cccc1
• Canonical SMILES: O=C(c1ccccc1c1[nH]nnn1)NC1(CC1)Cc1ccccc1C
• InChI: InChI=1S/C19H19N5O/c1-13-6-2-3-7-14(13)12-19(10-11-19)20-18(25)16-9-5-4-8-15(16)17-21-23-24-22-17/h2-9H,10-12H2,1H3,(H,20,25)(H,21,22,23,24)
• InChIKey: FWRNVJXMVMWVSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1340427
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0550427
• LogD (pH = 7.4): 1.6415558
• Log P: 3.2440112
• 摩尔折射率: 108.9049 cm^3
• 极化性: 36.495228 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: 2.64
• LOG S: -3.89
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5