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

• ChemBase编号: 833288
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: C(=O)(N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)c1c(ncnc1)C
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1cncnc1C
• InChI: InChI=1S/C21H23N5O/c1-14-5-7-16(8-6-14)19-11-24-25-20(19)17-4-3-9-26(12-17)21(27)18-10-22-13-23-15(18)2/h5-8,10-11,13,17H,3-4,9,12H2,1-2H3,(H,24,25)
• InChIKey: SJKKSEWXWFZGOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-5-{3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}pyrimidine
• IUPAC传统名: 4-methyl-5-{3-[4-(4-methylphenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}pyrimidine
• 别名: 4-methyl-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): 2.0986335
• LogD (pH = 7.4): 2.098721
• Log P: 2.0987222
• 摩尔折射率: 106.6917 cm^3
• 极化性: 40.734997 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: 1.96
• LOG S: -3.51
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 3