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

• ChemBase编号: 444672
• 分子式: C22H20F2N4S
• 平均质量: 410.4828064
• 单一同位素质量: 410.1376741
• SMILES: n1(nc(c(c1)CN(Cc1nccs1)C)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: CN(Cc1cn(nc1c1ccccc1C)c1ccc(cc1F)F)Cc1nccs1
• InChI: InChI=1S/C22H20F2N4S/c1-15-5-3-4-6-18(15)22-16(12-27(2)14-21-25-9-10-29-21)13-28(26-22)20-8-7-17(23)11-19(20)24/h3-11,13H,12,14H2,1-2H3
• InChIKey: YNBPCPOOWXTCIC-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}(methyl)(1,3-thiazol-2-ylmethyl)amine
• IUPAC传统名: {[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}(methyl)(1,3-thiazol-2-ylmethyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]-N-methyl-N-(1,3-thiazol-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.05245
• LogD (pH = 7.4): 5.207665
• Log P: 5.2887945
• 摩尔折射率: 112.3486 cm^3
• 极化性: 43.83545 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: 4.69
• LOG S: -5.36
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 6