N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazine-2-carboxamide

• ChemBase编号: 768585
• 分子式: C17H17N5O
• 平均质量: 307.34978
• 单一同位素质量: 307.14331019
• SMILES: c1(n(nc(c1C)CC)c1ccccc1)NC(=O)c1nccnc1
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)c1cnccn1)c1ccccc1
• InChI: InChI=1S/C17H17N5O/c1-3-14-12(2)16(20-17(23)15-11-18-9-10-19-15)22(21-14)13-7-5-4-6-8-13/h4-11H,3H2,1-2H3,(H,20,23)
• InChIKey: NHNHIUJDAYBWLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazine-2-carboxamide
• IUPAC传统名: N-(5-ethyl-4-methyl-2-phenylpyrazol-3-yl)pyrazine-2-carboxamide
• 别名: N-(3-ethyl-4-methyl-1-phenyl-1H-pyrazol-5-yl)pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 11.729122
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5358996
• LogD (pH = 7.4): 2.5360515
• Log P: 2.536073
• 摩尔折射率: 88.7803 cm^3
• 极化性: 33.596855 Å^3
• 极化表面积: 72.7 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: 1
• Log P: 1.94
• LOG S: -3.09
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4