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

• ChemBase编号: 647056
• 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)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)N1CCCC(C1)c1ncnc(c1)O
• InChI: InChI=1S/C20H21N5O3/c1-28-15-6-2-4-13(8-15)19-16(10-23-24-19)20(27)25-7-3-5-14(11-25)17-9-18(26)22-12-21-17/h2,4,6,8-10,12,14H,3,5,7,11H2,1H3,(H,23,24)(H,21,22,26)
• InChIKey: WPTNVQKAFDFKGK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.5862255
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.3751588
• LogD (pH = 7.4): 2.3749075
• Log P: 2.3751884
• 摩尔折射率: 105.037 cm^3
• 极化性: 40.335407 Å^3
• 极化表面积: 104.23 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: 2
• Log P: 2.32
• LOG S: -3.95
• 极化表面积: 104.23 Å^2
• 可自由旋转的化学键: 4