N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide

• ChemBase编号: 794470
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: C(=O)(N(Cc1ccncc1)C(CO)CC)c1c(c2nnn[nH]2)cccc1
• Canonical SMILES: CCC(N(C(=O)c1ccccc1c1[nH]nnn1)Cc1ccncc1)CO
• InChI: InChI=1S/C18H20N6O2/c1-2-14(12-25)24(11-13-7-9-19-10-8-13)18(26)16-6-4-3-5-15(16)17-20-22-23-21-17/h3-10,14,25H,2,11-12H2,1H3,(H,20,21,22,23)
• InChIKey: XDTUXBJBQVXVJF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• IUPAC传统名: N-(1-hydroxybutan-2-yl)-N-(pyridin-4-ylmethyl)-2-(1H-1,2,3,4-tetrazol-5-yl)benzamide
• 别名: N-[1-(hydroxymethyl)propyl]-N-(pyridin-4-ylmethyl)-2-(1H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 4.0800405
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.008412824
• LogD (pH = 7.4): -0.29650235
• Log P: 0.19067957
• 摩尔折射率: 109.9828 cm^3
• 极化性: 37.031948 Å^3
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.02
• LOG S: -1.76
• 极化表面积: 107.89 Å^2
• 可自由旋转的化学键: 7