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

• ChemBase编号: 414612
• 分子式: C24H29FN4OS
• 平均质量: 440.5766632
• 单一同位素质量: 440.20461079
• SMILES: n1(nc(c(c1)CN1CC(CNC(=O)C)CCC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CC(=O)NCC1CCCN(C1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C24H29FN4OS/c1-16-11-21(17(2)31-16)24-20(15-29(27-24)23-9-5-4-8-22(23)25)14-28-10-6-7-19(13-28)12-26-18(3)30/h4-5,8-9,11,15,19H,6-7,10,12-14H2,1-3H3,(H,26,30)
• InChIKey: XXMJUUSHPZVINA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.63514
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9049098
• LogD (pH = 7.4): 3.6560984
• Log P: 4.7805843
• 摩尔折射率: 124.7062 cm^3
• 极化性: 48.767807 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: 3.94
• LOG S: -5.54
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6