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

• ChemBase编号: 644378
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: c1(c(c2c(ccc(c2)C)C)n[nH]c1)CN1CC(c2ncncc2)CCC1
• Canonical SMILES: Cc1ccc(c(c1)c1n[nH]cc1CN1CCCC(C1)c1ccncn1)C
• InChI: InChI=1S/C21H25N5/c1-15-5-6-16(2)19(10-15)21-18(11-24-25-21)13-26-9-3-4-17(12-26)20-7-8-22-14-23-20/h5-8,10-11,14,17H,3-4,9,12-13H2,1-2H3,(H,24,25)
• InChIKey: YSXHHLLMLXLHEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.486642
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8298985
• LogD (pH = 7.4): 2.5080857
• Log P: 3.9122145
• 摩尔折射率: 106.0327 cm^3
• 极化性: 41.227436 Å^3
• 极化表面积: 57.7 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: 2.63
• LOG S: -2.97
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4