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

• ChemBase编号: 349378
• 分子式: C14H13N7O
• 平均质量: 295.29932
• 单一同位素质量: 295.11815807
• SMILES: c1(nnn[nH]1)c1c(C(=O)NCc2ncc(nc2)C)cccc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C14H13N7O/c1-9-6-16-10(7-15-9)8-17-14(22)12-5-3-2-4-11(12)13-18-20-21-19-13/h2-7H,8H2,1H3,(H,17,22)(H,18,19,20,21)
• InChIKey: MNULZVNQXCKSGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.134144
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.3588569
• LogD (pH = 7.4): -1.7723621
• Log P: -0.16990744
• 摩尔折射率: 91.7634 cm^3
• 极化性: 29.933914 Å^3
• 极化表面积: 109.34 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: 2
• Log P: -0.22
• LOG S: -2.48
• 极化表面积: 109.34 Å^2
• 可自由旋转的化学键: 4