{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine

• ChemBase编号: 463300
• 分子式: C22H20F2N4S
• 平均质量: 410.4828064
• 单一同位素质量: 410.1376741
• SMILES: n1(nc(c(c1)CNCCc1ncsc1)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CNCCc1ncsc1
• InChI: InChI=1S/C22H20F2N4S/c1-15-4-2-3-5-19(15)22-16(11-25-9-8-18-13-29-14-26-18)12-28(27-22)21-7-6-17(23)10-20(21)24/h2-7,10,12-14,25H,8-9,11H2,1H3
• InChIKey: LBAPKEGFSZGPPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}[2-(1,3-thiazol-4-yl)ethyl]amine
• 别名: N-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-2-(1,3-thiazol-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0263567
• LogD (pH = 7.4): 3.312584
• Log P: 5.1510644
• 摩尔折射率: 111.9041 cm^3
• 极化性: 43.751514 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: 4.55
• LOG S: -6.32
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 7