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

• ChemBase编号: 853031
• 分子式: C22H24N6O
• 平均质量: 388.46556
• 单一同位素质量: 388.20115942
• SMILES: c1(C(=O)N2CCN(CC2)C)nc(c2cc(c3nn(cc3)CC=C)ccc2)cnc1
• Canonical SMILES: C=CCn1ccc(n1)c1cccc(c1)c1cncc(n1)C(=O)N1CCN(CC1)C
• InChI: InChI=1S/C22H24N6O/c1-3-8-28-9-7-19(25-28)17-5-4-6-18(14-17)20-15-23-16-21(24-20)22(29)27-12-10-26(2)11-13-27/h3-7,9,14-16H,1,8,10-13H2,2H3
• InChIKey: DCDUZPFVKQDNBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1636012
• LogD (pH = 7.4): 2.2304091
• Log P: 2.2941246
• 摩尔折射率: 123.8886 cm^3
• 极化性: 45.415813 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.36
• LOG S: -4.05
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 5