1-(3,5-difluorophenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 843830
• 分子式: C19H19F2N5S
• 平均质量: 387.4494664
• 单一同位素质量: 387.13292307
• SMILES: n1(c2c(cn1)C(NCc1cnc(nc1)SC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CSc1ncc(cn1)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C19H19F2N5S/c1-27-19-23-9-12(10-24-19)8-22-17-3-2-4-18-16(17)11-25-26(18)15-6-13(20)5-14(21)7-15/h5-7,9-11,17,22H,2-4,8H2,1H3
• InChIKey: HDZUTPOMSLFJAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-{[2-(methylthio)-5-pyrimidinyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2860856
• LogD (pH = 7.4): 3.0204453
• Log P: 3.7636695
• 摩尔折射率: 104.2956 cm^3
• 极化性: 39.382156 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.46
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4