{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine

• ChemBase编号: 536620
• 分子式: C20H20F2N6OS
• 平均质量: 430.4742064
• 单一同位素质量: 430.13873673
• SMILES: n1(c(c(cn1)C(NCc1oc(Sc2n(cnn2)C)cc1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NCc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C20H20F2N6OS/c1-12(16-10-25-28(13(16)2)18-6-4-14(21)8-17(18)22)23-9-15-5-7-19(29-15)30-20-26-24-11-27(20)3/h4-8,10-12,23H,9H2,1-3H3
• InChIKey: FKCKEWOCEZHDCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• IUPAC传统名: {1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)amine
• 别名: 1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]-N-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5801791
• LogD (pH = 7.4): 3.138331
• Log P: 3.410718
• 摩尔折射率: 114.1509 cm^3
• 极化性: 42.421165 Å^3
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.21
• LOG S: -6.43
• 极化表面积: 73.7 Å^2
• 可自由旋转的化学键: 7