N,5-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide

• ChemBase编号: 781182
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: C(=O)(c1ncc(nc1)C)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C17H17N5O/c1-13-10-19-16(11-18-13)17(23)21(2)12-14-5-3-6-15(9-14)22-8-4-7-20-22/h3-11H,12H2,1-2H3
• InChIKey: BFSSTXURMNRGQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,5-dimethyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide
• IUPAC传统名: N,5-dimethyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}pyrazine-2-carboxamide
• 别名: N,5-dimethyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1633469
• LogD (pH = 7.4): 1.1634048
• Log P: 1.1634055
• 摩尔折射率: 87.8098 cm^3
• 极化性: 33.489807 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: 1.01
• LOG S: -2.3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4