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

• ChemBase编号: 655799
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: C(=O)(c1ncc(nc1)C)N(CCc1cn(nc1)C)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(CCc1cnn(c1)C)C
• InChI: InChI=1S/C13H17N5O/c1-10-6-15-12(8-14-10)13(19)17(2)5-4-11-7-16-18(3)9-11/h6-9H,4-5H2,1-3H3
• InChIKey: JEZDNBJPPGIAQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.20599519
• LogD (pH = 7.4): -0.20589304
• Log P: -0.20589174
• 摩尔折射率: 83.1065 cm^3
• 极化性: 26.850801 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: -0.53
• LOG S: -1.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4