2-{4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 544843
• 分子式: C24H24N6O2S
• 平均质量: 460.55136
• 单一同位素质量: 460.16814504
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCN(c2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)C(=O)c1cnn(c1C)c1nccc(n1)c1cccs1
• InChI: InChI=1S/C24H24N6O2S/c1-17-18(16-26-30(17)24-25-10-9-19(27-24)22-8-5-15-33-22)23(31)29-13-11-28(12-14-29)20-6-3-4-7-21(20)32-2/h3-10,15-16H,11-14H2,1-2H3
• InChIKey: QTVVIHGDFFINBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methyl-1H-pyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• IUPAC传统名: 2-{4-[4-(2-methoxyphenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl}-4-(thiophen-2-yl)pyrimidine
• 别名: 2-(4-{[4-(2-methoxyphenyl)-1-piperazinyl]carbonyl}-5-methyl-1H-pyrazol-1-yl)-4-(2-thienyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.7024484
• LogD (pH = 7.4): 3.702683
• Log P: 3.702686
• 摩尔折射率: 129.7174 cm^3
• 极化性: 49.06866 Å^3
• 极化表面积: 76.38 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: 6
• 质子供体: 0
• Log P: 2.97
• LOG S: -6.11
• 极化表面积: 76.38 Å^2
• 可自由旋转的化学键: 4