2-(4-methylpiperazine-1-carbonyl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine

• ChemBase编号: 784638
• 分子式: C19H20N6O
• 平均质量: 348.4017
• 单一同位素质量: 348.16985929
• SMILES: c1(C(=O)N2CCN(CC2)C)nc(c2cc(c3n[nH]cc3)ccc2)cnc1
• Canonical SMILES: CN1CCN(CC1)C(=O)c1cncc(n1)c1cccc(c1)c1cc[nH]n1
• InChI: InChI=1S/C19H20N6O/c1-24-7-9-25(10-8-24)19(26)18-13-20-12-17(22-18)15-4-2-3-14(11-15)16-5-6-21-23-16/h2-6,11-13H,7-10H2,1H3,(H,21,23)
• InChIKey: VTOQBWFOYNHZES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylpiperazine-1-carbonyl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine
• IUPAC传统名: 2-(4-methylpiperazine-1-carbonyl)-6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine
• 别名: 2-[(4-methyl-1-piperazinyl)carbonyl]-6-[3-(1H-pyrazol-3-yl)phenyl]pyrazine

理论计算性质

JChem

• Acid pKa: 14.803279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.30861065
• LogD (pH = 7.4): 1.3754823
• Log P: 1.4391986
• 摩尔折射率: 99.5099 cm^3
• 极化性: 40.115105 Å^3
• 极化表面积: 78.01 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: 5
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.08
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 3