2,5-dimethyl-3-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine

• ChemBase编号: 323217
• 分子式: C18H22N6S
• 平均质量: 354.47248
• 单一同位素质量: 354.16266573
• SMILES: c1(N2CCN(Cc3sc(c4n[nH]cc4)cc3)CC2)nc(cnc1C)C
• Canonical SMILES: Cc1cnc(c(n1)N1CCN(CC1)Cc1ccc(s1)c1n[nH]cc1)C
• InChI: InChI=1S/C18H22N6S/c1-13-11-19-14(2)18(21-13)24-9-7-23(8-10-24)12-15-3-4-17(25-15)16-5-6-20-22-16/h3-6,11H,7-10,12H2,1-2H3,(H,20,22)
• InChIKey: HFLCWYZRXSBVDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dimethyl-3-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• IUPAC传统名: 2,5-dimethyl-3-(4-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyrazine
• 别名: 2,5-dimethyl-3-(4-{[5-(1H-pyrazol-3-yl)-2-thienyl]methyl}piperazin-1-yl)pyrazine

理论计算性质

JChem

• Acid pKa: 14.381211
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.38269165
• LogD (pH = 7.4): 1.9971886
• Log P: 2.3215826
• 摩尔折射率: 101.4576 cm^3
• 极化性: 39.228138 Å^3
• 极化表面积: 60.94 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: 2.56
• LOG S: -2.96
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4