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

• ChemBase编号: 539859
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: C(=O)(N(C1CC1)Cc1ccc(cc1)O)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: Oc1ccc(cc1)CN(C(=O)c1ccccc1c1[nH]nnn1)C1CC1
• InChI: InChI=1S/C18H17N5O2/c24-14-9-5-12(6-10-14)11-23(13-7-8-13)18(25)16-4-2-1-3-15(16)17-19-21-22-20-17/h1-6,9-10,13,24H,7-8,11H2,(H,19,20,21,22)
• InChIKey: UNPDGJQYENQLRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.1330566
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.248671
• LogD (pH = 7.4): 0.8322898
• Log P: 2.4382706
• 摩尔折射率: 106.0967 cm^3
• 极化性: 35.339535 Å^3
• 极化表面积: 95.0 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: 5
• 质子供体: 2
• Log P: 0.71
• LOG S: -1.67
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 5