6-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol

• ChemBase编号: 698674
• 分子式: C20H21N5O3
• 平均质量: 379.41244
• 单一同位素质量: 379.16443956
• SMILES: c1(C(=O)N2CC(c3cc(ncn3)O)CCC2)cn(nc1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H21N5O3/c1-28-18-7-3-2-6-17(18)25-12-15(10-23-25)20(27)24-8-4-5-14(11-24)16-9-19(26)22-13-21-16/h2-3,6-7,9-10,12-14H,4-5,8,11H2,1H3,(H,21,22,26)
• InChIKey: VFELTITUCHHCRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{1-[1-(2-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• IUPAC传统名: 6-{1-[1-(2-methoxyphenyl)pyrazole-4-carbonyl]piperidin-3-yl}pyrimidin-4-ol
• 别名: 6-(1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}piperidin-3-yl)pyrimidin-4-ol

理论计算性质

JChem

• Acid pKa: 11.721424
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.1237392
• LogD (pH = 7.4): 2.1237266
• Log P: 2.123747
• 摩尔折射率: 104.9471 cm^3
• 极化性: 39.66894 Å^3
• 极化表面积: 93.37 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: 0.33
• LOG S: -3.56
• 极化表面积: 93.37 Å^2
• 可自由旋转的化学键: 4