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

• ChemBase编号: 848076
• 分子式: C25H26N6O3S
• 平均质量: 490.57734
• 单一同位素质量: 490.17870972
• SMILES: c1(c(n(c2nc(c3sccc3)c(cn2)C)nc1)COC)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: COCc1c(cnn1c1ncc(c(n1)c1cccs1)C)C(=O)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C25H26N6O3S/c1-17-14-26-25(28-23(17)22-8-5-13-35-22)31-20(16-34-2)18(15-27-31)24(33)30-11-9-29(10-12-30)19-6-3-4-7-21(19)32/h3-8,13-15,32H,9-12,16H2,1-2H3
• InChIKey: GBRNNAMCKGZJCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[5-(methoxymethyl)-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-(methoxymethyl)-1-[5-methyl-4-(thiophen-2-yl)pyrimidin-2-yl]pyrazole-4-carbonyl]piperazin-1-yl}phenol
• 别名: 2-[4-({5-(methoxymethyl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.6661205
• LogD (pH = 7.4): 3.6657379
• Log P: 3.6664298
• 摩尔折射率: 136.5712 cm^3
• 极化性: 51.535824 Å^3
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.22
• LOG S: -6.5
• 极化表面积: 96.61 Å^2
• 可自由旋转的化学键: 5