4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 555820
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: C(=O)(N1CCN(c2nc(cnc2C)C)CC1)Nc1ccc(n2nccc2)cc1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc(C)cnc1C)Nc1ccc(cc1)n1cccn1
• InChI: InChI=1S/C20H23N7O/c1-15-14-21-16(2)19(23-15)25-10-12-26(13-11-25)20(28)24-17-4-6-18(7-5-17)27-9-3-8-22-27/h3-9,14H,10-13H2,1-2H3,(H,24,28)
• InChIKey: XLPDGSZHBYWVRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(pyrazol-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-(3,6-dimethylpyrazin-2-yl)-N-[4-(1H-pyrazol-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 14.596737
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5700525
• LogD (pH = 7.4): 1.5706662
• Log P: 1.5706741
• 摩尔折射率: 109.4841 cm^3
• 极化性: 40.687286 Å^3
• 极化表面积: 79.18 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: 1.43
• LOG S: -3.17
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 3