2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[2-(pyridin-2-yl)ethyl]acetamide

• ChemBase编号: 625259
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: n1(nnnc1C)c1ccc(CC(=O)NCCc2ncccc2)cc1
• Canonical SMILES: O=C(Cc1ccc(cc1)n1nnnc1C)NCCc1ccccn1
• InChI: InChI=1S/C17H18N6O/c1-13-20-21-22-23(13)16-7-5-14(6-8-16)12-17(24)19-11-9-15-4-2-3-10-18-15/h2-8,10H,9,11-12H2,1H3,(H,19,24)
• InChIKey: ZBGFWXRUOJRSMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)phenyl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• IUPAC传统名: 2-[4-(5-methyl-1,2,3,4-tetrazol-1-yl)phenyl]-N-[2-(pyridin-2-yl)ethyl]acetamide
• 别名: 2-[4-(5-methyl-1H-tetrazol-1-yl)phenyl]-N-(2-pyridin-2-ylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.190581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9695044
• LogD (pH = 7.4): 1.0129172
• Log P: 1.013502
• 摩尔折射率: 92.093 cm^3
• 极化性: 34.685905 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.4
• LOG S: -0.59
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6