N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine-2-carboxamide

• ChemBase编号: 363510
• 分子式: C16H15N5O
• 平均质量: 293.3232
• 单一同位素质量: 293.12766013
• SMILES: c1(nc(c2cc(c3n[nH]cc3)ccc2)cnc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncc(n1)c1cccc(c1)c1n[nH]cc1)C
• InChI: InChI=1S/C16H15N5O/c1-21(2)16(22)15-10-17-9-14(19-15)12-5-3-4-11(8-12)13-6-7-18-20-13/h3-10H,1-2H3,(H,18,20)
• InChIKey: JPKMYXKUHKUHPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine-2-carboxamide
• IUPAC传统名: N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine-2-carboxamide
• 别名: N,N-dimethyl-6-[3-(1H-pyrazol-3-yl)phenyl]-2-pyrazinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.803279
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5919123
• LogD (pH = 7.4): 1.592077
• Log P: 1.592079
• 摩尔折射率: 83.4598 cm^3
• 极化性: 33.79323 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.06
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3