N-[(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 633184
• 分子式: C23H27FN4OS
• 平均质量: 426.5500832
• 单一同位素质量: 426.18896072
• SMILES: n1(nc(c(c1C)CN1CC(CNC(=O)c2sccc2)CCC1)C)c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)n1nc(c(c1C)CN1CCCC(C1)CNC(=O)c1cccs1)C
• InChI: InChI=1S/C23H27FN4OS/c1-16-21(17(2)28(26-16)20-9-7-19(24)8-10-20)15-27-11-3-5-18(14-27)13-25-23(29)22-6-4-12-30-22/h4,6-10,12,18H,3,5,11,13-15H2,1-2H3,(H,25,29)
• InChIKey: OBJROZAXIRWESC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-[(1-{[1-(4-fluorophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methyl]-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8921891
• LogD (pH = 7.4): 2.6423862
• Log P: 3.773332
• 摩尔折射率: 120.0252 cm^3
• 极化性: 45.366096 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.22
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6