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

• ChemBase编号: 522090
• 分子式: C23H23FN4S
• 平均质量: 406.5189232
• 单一同位素质量: 406.16274598
• SMILES: n1(nc(c(c1)CN(Cc1ncccc1)C)c1c(sc(c1)C)C)c1c(F)cccc1
• Canonical SMILES: CN(Cc1cn(nc1c1cc(sc1C)C)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C23H23FN4S/c1-16-12-20(17(2)29-16)23-18(13-27(3)15-19-8-6-7-11-25-19)14-28(26-23)22-10-5-4-9-21(22)24/h4-12,14H,13,15H2,1-3H3
• InChIKey: WIONEUMUOPJHGN-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}(methyl)(pyridin-2-ylmethyl)amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}(methyl)(pyridin-2-ylmethyl)amine
• 别名: 1-[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]-N-methyl-N-(2-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.22128
• LogD (pH = 7.4): 5.6566133
• Log P: 5.8366747
• 摩尔折射率: 117.0949 cm^3
• 极化性: 45.946865 Å^3
• 极化表面积: 33.95 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: 4
• 质子供体: 0
• Log P: 4.8
• LOG S: -5.79
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6