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

• ChemBase编号: 714546
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2c(ncnc2)C)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H23N5O/c1-14-4-3-5-17(10-14)19-12-24-25-20(19)16-6-8-26(9-7-16)21(27)18-11-22-13-23-15(18)2/h3-5,10-13,16H,6-9H2,1-2H3,(H,24,25)
• InChIKey: FKEUWDISNJZCDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{4-[4-(3-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{4-[4-(3-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.0570767
• LogD (pH = 7.4): 2.0571642
• Log P: 2.0571654
• 摩尔折射率: 106.7905 cm^3
• 极化性: 40.736107 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: 1.95
• LOG S: -3.5
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3