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

• ChemBase编号: 847838
• 分子式: C23H26FN5S
• 平均质量: 423.5494432
• 单一同位素质量: 423.18929508
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNC(c1c(nn(c1)C)C)C)c1c(F)cccc1
• Canonical SMILES: Cc1cc(c(s1)C)c1nn(cc1CNC(c1cn(nc1C)C)C)c1ccccc1F
• InChI: InChI=1S/C23H26FN5S/c1-14-10-19(17(4)30-14)23-18(11-25-15(2)20-13-28(5)26-16(20)3)12-29(27-23)22-9-7-6-8-21(22)24/h6-10,12-13,15,25H,11H2,1-5H3
• InChIKey: ZAQNYGCVQXUUPY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7585728
• LogD (pH = 7.4): 4.4310265
• Log P: 5.565633
• 摩尔折射率: 132.393 cm^3
• 极化性: 47.162457 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.09
• LOG S: -6.68
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 6