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

• ChemBase编号: 611565
• 分子式: C15H14N6O
• 平均质量: 294.31126
• 单一同位素质量: 294.1229091
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2ncccc2)cc1
• Canonical SMILES: Cn1nnc(n1)c1ccc(cc1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C15H14N6O/c1-21-19-14(18-20-21)11-5-7-12(8-6-11)15(22)17-10-13-4-2-3-9-16-13/h2-9H,10H2,1H3,(H,17,22)
• InChIKey: GGWXOXOXNSHPPI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0895195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8345723
• LogD (pH = 7.4): 1.8524143
• Log P: 1.8526468
• 摩尔折射率: 104.5448 cm^3
• 极化性: 30.794323 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.07
• LOG S: -0.96
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 4