{[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}[2-(1H-imidazol-4-yl)ethyl]amine

• ChemBase编号: 381283
• 分子式: C21H22FN5S
• 平均质量: 395.4962832
• 单一同位素质量: 395.15799495
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCCc1nc[nH]c1)c1c(F)cccc1
• Canonical SMILES: Cc1sc(c(c1)c1nn(cc1CNCCc1c[nH]cn1)c1ccccc1F)C
• InChI: InChI=1S/C21H22FN5S/c1-14-9-18(15(2)28-14)21-16(10-23-8-7-17-11-24-13-25-17)12-27(26-21)20-6-4-3-5-19(20)22/h3-6,9,11-13,23H,7-8,10H2,1-2H3,(H,24,25)
• InChIKey: STHZEIOPVQFWFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.453796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.033264
• LogD (pH = 7.4): 2.7320333
• Log P: 4.789842
• 摩尔折射率: 111.6113 cm^3
• 极化性: 43.571484 Å^3
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.99
• LOG S: -5.71
• 极化表面积: 58.53 Å^2
• 可自由旋转的化学键: 7