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

• ChemBase编号: 633701
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(ncc(c1)CN1CC(c2ncncc2)CCC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1C)n1ncc(c1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H25N5/c1-16-5-6-20(10-17(16)2)26-13-18(11-24-26)12-25-9-3-4-19(14-25)21-7-8-22-15-23-21/h5-8,10-11,13,15,19H,3-4,9,12,14H2,1-2H3
• InChIKey: KTNOJYZHVOUALT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0331433
• LogD (pH = 7.4): 2.8072824
• Log P: 3.6607733
• 摩尔折射率: 105.9428 cm^3
• 极化性: 40.527283 Å^3
• 极化表面积: 46.84 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: 0
• Log P: 2.52
• LOG S: -2.88
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4