3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 362944
• 分子式: C24H28FN5O
• 平均质量: 421.5104232
• 单一同位素质量: 421.22778876
• SMILES: c1(c(cnc(n1)C)c1ccc(cc1)F)C1CN(C(=O)CCc2c([nH]nc2C)C)CCC1
• Canonical SMILES: Cc1ncc(c(n1)C1CCCN(C1)C(=O)CCc1c(C)n[nH]c1C)c1ccc(cc1)F
• InChI: InChI=1S/C24H28FN5O/c1-15-21(16(2)29-28-15)10-11-23(31)30-12-4-5-19(14-30)24-22(13-26-17(3)27-24)18-6-8-20(25)9-7-18/h6-9,13,19H,4-5,10-12,14H2,1-3H3,(H,28,29)
• InChIKey: ZJROKYZGZACSOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-{3-[5-(4-fluorophenyl)-2-methylpyrimidin-4-yl]piperidin-1-yl}propan-1-one
• 别名: 4-{1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}-5-(4-fluorophenyl)-2-methylpyrimidine

理论计算性质

JChem

• Acid pKa: 15.194396
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3297708
• LogD (pH = 7.4): 3.333282
• Log P: 3.3333268
• 摩尔折射率: 119.8858 cm^3
• 极化性: 46.03537 Å^3
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.72
• LOG S: -6.56
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 5