N-[(5-methylpyrazin-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 542337
• 分子式: C14H13N7O
• 平均质量: 295.29932
• 单一同位素质量: 295.11815807
• SMILES: n1(c2ncc(C(=O)NCc3ncc(nc3)C)cc2)cnnc1
• Canonical SMILES: Cc1cnc(cn1)CNC(=O)c1ccc(nc1)n1cnnc1
• InChI: InChI=1S/C14H13N7O/c1-10-4-16-12(6-15-10)7-18-14(22)11-2-3-13(17-5-11)21-8-19-20-9-21/h2-6,8-9H,7H2,1H3,(H,18,22)
• InChIKey: NOOHITQQPFCIAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methylpyrazin-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[(5-methylpyrazin-2-yl)methyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[(5-methylpyrazin-2-yl)methyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.214438
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.271401
• LogD (pH = 7.4): -1.2709751
• Log P: -1.2709695
• 摩尔折射率: 90.7224 cm^3
• 极化性: 29.25861 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: -0.84
• LOG S: -1.95
• 极化表面积: 98.48 Å^2
• 可自由旋转的化学键: 4