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

• ChemBase编号: 751484
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(c(c2ccc(cc2)C)cn[nH]1)C1CN(c2nc(ncc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)c1ccnc(n1)C
• InChI: InChI=1S/C20H23N5/c1-14-5-7-16(8-6-14)18-12-22-24-20(18)17-4-3-11-25(13-17)19-9-10-21-15(2)23-19/h5-10,12,17H,3-4,11,13H2,1-2H3,(H,22,24)
• InChIKey: JTOUAOPFBAYXAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.455757
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1077068
• LogD (pH = 7.4): 3.9216254
• Log P: 3.9557693
• 摩尔折射率: 102.5949 cm^3
• 极化性: 38.98023 Å^3
• 极化表面积: 57.7 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: 3
• 质子供体: 1
• Log P: 3.51
• LOG S: -4.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 3