5-methyl-N-[1-(5-methyl-1H-1,2,4-triazol-3-yl)ethyl]pyrazine-2-carboxamide

• ChemBase编号: 429797
• 分子式: C11H14N6O
• 平均质量: 246.26846
• 单一同位素质量: 246.1229091
• SMILES: c1(nc([nH]n1)C)C(NC(=O)c1ncc(nc1)C)C
• Canonical SMILES: Cc1ncc(nc1)C(=O)NC(c1n[nH]c(n1)C)C
• InChI: InChI=1S/C11H14N6O/c1-6-4-13-9(5-12-6)11(18)14-7(2)10-15-8(3)16-17-10/h4-5,7H,1-3H3,(H,14,18)(H,15,16,17)
• InChIKey: NSQWDJYEBSNKPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.02705
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.30055752
• LogD (pH = 7.4): -0.3099886
• Log P: -0.30014193
• 摩尔折射率: 65.8582 cm^3
• 极化性: 24.174217 Å^3
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -2.02
• 极化表面积: 96.45 Å^2
• 可自由旋转的化学键: 3