1-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperidine-3-carboxamide

• ChemBase编号: 635572
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(cn(nc1)c1ccc(cc1)OC)c1nc(N2CC(C(=O)N)CCC2)ncc1
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1)c1ccnc(n1)N1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H22N6O2/c1-28-17-6-4-16(5-7-17)26-13-15(11-23-26)18-8-9-22-20(24-18)25-10-2-3-14(12-25)19(21)27/h4-9,11,13-14H,2-3,10,12H2,1H3,(H2,21,27)
• InChIKey: LDOXWIPBNSZYNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]pyrimidin-2-yl}piperidine-3-carboxamide
• IUPAC传统名: 1-{4-[1-(4-methoxyphenyl)pyrazol-4-yl]pyrimidin-2-yl}piperidine-3-carboxamide
• 别名: 1-{4-[1-(4-methoxyphenyl)-1H-pyrazol-4-yl]-2-pyrimidinyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.731806
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.2183876
• LogD (pH = 7.4): 2.219845
• Log P: 2.2198637
• 摩尔折射率: 106.7361 cm^3
• 极化性: 41.75512 Å^3
• 极化表面积: 99.16 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: 1
• Log P: 2.53
• LOG S: -4.12
• 极化表面积: 99.16 Å^2
• 可自由旋转的化学键: 5