2-(4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol

• ChemBase编号: 722250
• 分子式: C25H26N6O2S
• 平均质量: 474.57794
• 单一同位素质量: 474.1837951
• SMILES: c1(c(n(c2nc(c3c(sc(c3)C)C)ccn2)nc1)C)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Cc1sc(c(c1)c1ccnc(n1)n1ncc(c1C)C(=O)N1CCN(CC1)c1ccccc1O)C
• InChI: InChI=1S/C25H26N6O2S/c1-16-14-19(18(3)34-16)21-8-9-26-25(28-21)31-17(2)20(15-27-31)24(33)30-12-10-29(11-13-30)22-6-4-5-7-23(22)32/h4-9,14-15,32H,10-13H2,1-3H3
• InChIKey: TVQBXBOPYPWFBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methyl-1H-pyrazole-4-carbonyl}piperazin-1-yl)phenol
• IUPAC传统名: 2-(4-{1-[4-(2,5-dimethylthiophen-3-yl)pyrimidin-2-yl]-5-methylpyrazole-4-carbonyl}piperazin-1-yl)phenol
• 别名: 2-[4-({1-[4-(2,5-dimethyl-3-thienyl)-2-pyrimidinyl]-5-methyl-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): 4.8514905
• LogD (pH = 7.4): 4.851115
• Log P: 4.8518076
• 摩尔折射率: 135.5636 cm^3
• 极化性: 50.669003 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: 3.23
• LOG S: -7.32
• 极化表面积: 87.38 Å^2
• 可自由旋转的化学键: 4