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

• ChemBase编号: 430700
• 分子式: C23H27N5O
• 平均质量: 389.49338
• 单一同位素质量: 389.22156051
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(C(=O)c2cnc(nc2)C(C)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C23H27N5O/c1-15(2)22-24-11-19(12-25-22)23(29)28-10-4-5-18(14-28)21-20(13-26-27-21)17-8-6-16(3)7-9-17/h6-9,11-13,15,18H,4-5,10,14H2,1-3H3,(H,26,27)
• InChIKey: PVOAIYILMMNFFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.406329
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.5613935
• LogD (pH = 7.4): 3.561467
• Log P: 3.561468
• 摩尔折射率: 115.926 cm^3
• 极化性: 44.423256 Å^3
• 极化表面积: 74.77 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: 4
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.31
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 4