2-[5-methyl-4-(4-phenylpiperazine-1-carbonyl)-1H-pyrazol-1-yl]-4-(thiophen-2-yl)pyrimidine

• ChemBase编号: 445263
• 分子式: C23H22N6OS
• 平均质量: 430.52538
• 单一同位素质量: 430.15758035
• SMILES: c1(c(n(c2nc(c3sccc3)ccn2)nc1)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cnn(c1C)c1nccc(n1)c1cccs1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H22N6OS/c1-17-19(22(30)28-13-11-27(12-14-28)18-6-3-2-4-7-18)16-25-29(17)23-24-10-9-20(26-23)21-8-5-15-31-21/h2-10,15-16H,11-14H2,1H3
• InChIKey: OIHACBMYBAVHQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.856717
• LogD (pH = 7.4): 3.8603113
• Log P: 3.8603573
• 摩尔折射率: 123.2542 cm^3
• 极化性: 46.545918 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 2.95
• LOG S: -6.03
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4