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

• ChemBase编号: 360921
• 分子式: C23H26FN5S
• 平均质量: 423.5494432
• 单一同位素质量: 423.18929508
• SMILES: n1(nc(c(c1)CN(Cc1c(nn(c1)C)C)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1C)C)Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F
• InChI: InChI=1S/C23H26FN5S/c1-15-10-20(17(3)30-15)23-19(12-27(4)11-18-13-28(5)25-16(18)2)14-29(26-23)22-9-7-6-8-21(22)24/h6-10,13-14H,11-12H2,1-5H3
• InChIKey: LBNCIEAOOBDLDW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.2395859
• LogD (pH = 7.4): 4.974041
• Log P: 5.5321054
• 摩尔折射率: 133.2689 cm^3
• 极化性: 47.1628 Å^3
• 极化表面积: 38.88 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: 0
• Log P: 4.86
• LOG S: -5.94
• 极化表面积: 38.88 Å^2
• 可自由旋转的化学键: 6