4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine

• ChemBase编号: 538835
• 分子式: C20H21N5O
• 平均质量: 347.41364
• 单一同位素质量: 347.17461032
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2ncncc2)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1ccncn1
• InChI: InChI=1S/C20H21N5O/c1-14-4-6-15(7-5-14)17-11-23-24-19(17)16-3-2-10-25(12-16)20(26)18-8-9-21-13-22-18/h4-9,11,13,16H,2-3,10,12H2,1H3,(H,23,24)
• InChIKey: BKKFTDGSPTVABS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-({3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)pyrimidine

理论计算性质

JChem

• Acid pKa: 14.406328
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.353134
• LogD (pH = 7.4): 2.3532014
• Log P: 2.3532023
• 摩尔折射率: 101.7282 cm^3
• 极化性: 38.973415 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.09
• LOG S: -3.52
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3