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

• ChemBase编号: 683870
• 分子式: C23H23FN4S
• 平均质量: 406.5189232
• 单一同位素质量: 406.16274598
• SMILES: n1(nc(c2c(sc(c2)C)C)c(c1)CNCCc1cnccc1)c1c(F)cccc1
• Canonical SMILES: Cc1cc(c(s1)C)c1nn(cc1CNCCc1cccnc1)c1ccccc1F
• InChI: InChI=1S/C23H23FN4S/c1-16-12-20(17(2)29-16)23-19(14-26-11-9-18-6-5-10-25-13-18)15-28(27-23)22-8-4-3-7-21(22)24/h3-8,10,12-13,15,26H,9,11,14H2,1-2H3
• InChIKey: DSGGFFXNHDELPV-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-(pyridin-3-yl)ethyl]amine
• IUPAC传统名: {[3-(2,5-dimethylthiophen-3-yl)-1-(2-fluorophenyl)pyrazol-4-yl]methyl}[2-(pyridin-3-yl)ethyl]amine
• 别名: N-{[3-(2,5-dimethyl-3-thienyl)-1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-2-(3-pyridinyl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4778337
• LogD (pH = 7.4): 3.5527081
• Log P: 5.660816
• 摩尔折射率: 117.0774 cm^3
• 极化性: 45.870693 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.66
• LOG S: -6.51
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7