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

• ChemBase编号: 548328
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cnc(nc2)OC)CC1)c1cc(ccc1)C
• Canonical SMILES: COc1ncc(cn1)C(=O)N1CCC(CC1)c1[nH]ncc1c1cccc(c1)C
• InChI: InChI=1S/C21H23N5O2/c1-14-4-3-5-16(10-14)18-13-24-25-19(18)15-6-8-26(9-7-15)20(27)17-11-22-21(28-2)23-12-17/h3-5,10-13,15H,6-9H2,1-2H3,(H,24,25)
• InChIKey: VSCQIFCOJXJYST-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.289851
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4468431
• LogD (pH = 7.4): 2.4469092
• Log P: 2.44691
• 摩尔折射率: 108.6082 cm^3
• 极化性: 41.491673 Å^3
• 极化表面积: 84.0 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: 5
• 质子供体: 1
• Log P: 2.04
• LOG S: -3.69
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 4