4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-2-(3-methoxypiperidin-1-yl)pyrimidine

• ChemBase编号: 835024
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(cn(nc1)c1cc(OC)ccc1)c1nc(N2CC(OC)CCC2)ncc1
• Canonical SMILES: COC1CCCN(C1)c1nccc(n1)c1cnn(c1)c1cccc(c1)OC
• InChI: InChI=1S/C20H23N5O2/c1-26-17-6-3-5-16(11-17)25-13-15(12-22-25)19-8-9-21-20(23-19)24-10-4-7-18(14-24)27-2/h3,5-6,8-9,11-13,18H,4,7,10,14H2,1-2H3
• InChIKey: VDLCEEVIPUZHQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-2-(3-methoxypiperidin-1-yl)pyrimidine
• IUPAC传统名: 4-[1-(3-methoxyphenyl)pyrazol-4-yl]-2-(3-methoxypiperidin-1-yl)pyrimidine
• 别名: 4-[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]-2-(3-methoxy-1-piperidinyl)pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.214962
• LogD (pH = 7.4): 3.2163594
• Log P: 3.2163773
• 摩尔折射率: 104.9407 cm^3
• 极化性: 41.249393 Å^3
• 极化表面积: 65.3 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: 5
• 质子供体: 0
• Log P: 3.42
• LOG S: -4.78
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5