1-{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 411573
• 分子式: C22H25FN4OS
• 平均质量: 412.5235032
• 单一同位素质量: 412.17331066
• SMILES: n1(nc(c(c1)CN1CCC(C(=O)N)CC1)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: NC(=O)C1CCN(CC1)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C22H25FN4OS/c1-14-11-18(15(2)29-14)21-17(12-26-9-7-16(8-10-26)22(24)28)13-27(25-21)20-6-4-3-5-19(20)23/h3-6,11,13,16H,7-10,12H2,1-2H3,(H2,24,28)
• InChIKey: XZDJJIUQYPKECG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.129513
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6566793
• LogD (pH = 7.4): 3.4113986
• Log P: 4.51457
• 摩尔折射率: 115.3655 cm^3
• 极化性: 45.083603 Å^3
• 极化表面积: 64.15 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: 3.29
• LOG S: -4.19
• 极化表面积: 64.15 Å^2
• 可自由旋转的化学键: 5