4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine

• ChemBase编号: 622509
• 分子式: C22H27N5
• 平均质量: 361.48328
• 单一同位素质量: 361.22664589
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc(ncc2)C(C)C)CC1)c1ccccc1
• Canonical SMILES: CC(c1nccc(n1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1)C
• InChI: InChI=1S/C22H27N5/c1-16(2)22-23-11-8-19(25-22)15-27-12-9-18(10-13-27)21-20(14-24-26-21)17-6-4-3-5-7-17/h3-8,11,14,16,18H,9-10,12-13,15H2,1-2H3,(H,24,26)
• InChIKey: FKTRDOLAHROVDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}-2-(propan-2-yl)pyrimidine
• IUPAC传统名: 2-isopropyl-4-{[4-(4-phenyl-2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-isopropyl-4-{[4-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

JChem

• Acid pKa: 14.457148
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.921656
• LogD (pH = 7.4): 3.5369833
• Log P: 3.8585885
• 摩尔折射率: 110.1323 cm^3
• 极化性: 43.154903 Å^3
• 极化表面积: 57.7 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: 4
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.96
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5