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

• ChemBase编号: 619990
• 分子式: C21H25N5
• 平均质量: 347.4567
• 单一同位素质量: 347.21099583
• SMILES: n1(nc(cc1C)C)c1cc(CN2CC(c3ncncc3)CCC2)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)CN1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C21H25N5/c1-16-11-17(2)26(24-16)20-7-3-5-18(12-20)13-25-10-4-6-19(14-25)21-8-9-22-15-23-21/h3,5,7-9,11-12,15,19H,4,6,10,13-14H2,1-2H3
• InChIKey: SRYHSBXYCHJABF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine
• IUPAC传统名: 4-(1-{[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}piperidin-3-yl)pyrimidine
• 别名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]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): -0.16354784
• LogD (pH = 7.4): 1.4885815
• Log P: 2.964862
• 摩尔折射率: 105.6016 cm^3
• 极化性: 40.524826 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