2-(4-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 474785
• 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)c(cn2)C)nc1)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C(c1cnn(c1C)c1ncc(c(n1)c1cccs1)C)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C24H24N6O2S/c1-16-14-25-24(27-22(16)21-8-5-13-33-21)30-17(2)18(15-26-30)23(32)29-11-9-28(10-12-29)19-6-3-4-7-20(19)31/h3-8,13-15,31H,9-12H2,1-2H3
• InChIKey: LWXFFIXRJCHMDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{5-methyl-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl}piperazin-1-yl)phenol
• 别名: 2-[4-({5-methyl-1-[5-methyl-4-(2-thienyl)-2-pyrimidinyl]-1H-pyrazol-4-yl}carbonyl)-1-piperazinyl]phenol

理论计算性质

JChem

• Acid pKa: 10.1981945
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0698967
• LogD (pH = 7.4): 4.0695214
• Log P: 4.0702133
• 摩尔折射率: 130.2763 cm^3
• 极化性: 48.918938 Å^3
• 极化表面积: 87.38 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: 6
• 质子供体: 1
• Log P: 2.94
• LOG S: -6.93
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4