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

• ChemBase编号: 556359
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: n1c(nnn1C)c1ccc(C(=O)NCc2ncc(nc2)C)cc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(cc1)c1nnn(n1)C
• InChI: InChI=1S/C15H15N7O/c1-10-7-17-13(8-16-10)9-18-15(23)12-5-3-11(4-6-12)14-19-21-22(2)20-14/h3-8H,9H2,1-2H3,(H,18,23)
• InChIKey: PBNQBXJGDBOBPW-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-[(5-methylpyrazin-2-yl)methyl]benzamide
• IUPAC传统名: 4-(2-methyl-1,2,3,4-tetrazol-5-yl)-N-[(5-methylpyrazin-2-yl)methyl]benzamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-4-(2-methyl-2H-tetrazol-5-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.04832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.8195923
• LogD (pH = 7.4): 0.8196073
• Log P: 0.8196076
• 摩尔折射率: 106.9794 cm^3
• 极化性: 31.681791 Å^3
• 极化表面积: 98.48 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: 6
• 质子供体: 1
• Log P: 0.52
• LOG S: -1.9
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4