1-(3,5-difluorophenyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 575677
• 分子式: C21H21F2N3S
• 平均质量: 385.4733464
• 单一同位素质量: 385.14242513
• SMILES: n1(c2c(cn1)C(NCc1cc(SC)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CSc1cccc(c1)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C21H21F2N3S/c1-27-18-5-2-4-14(8-18)12-24-20-6-3-7-21-19(20)13-25-26(21)17-10-15(22)9-16(23)11-17/h2,4-5,8-11,13,20,24H,3,6-7,12H2,1H3
• InChIKey: MCLJYVMLFASZFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[3-(methylsulfanyl)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[3-(methylthio)benzyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1156416
• LogD (pH = 7.4): 3.7392411
• Log P: 5.008394
• 摩尔折射率: 107.6853 cm^3
• 极化性: 41.105724 Å^3
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.94
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4