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

• ChemBase编号: 314383
• 分子式: C21H24FN5S
• 平均质量: 397.5121632
• 单一同位素质量: 397.17364501
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1cnc(nc1)SC)CC(C2)(C)C
• Canonical SMILES: CSc1ncc(cn1)CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C21H24FN5S/c1-21(2)8-18(23-10-14-11-24-20(28-3)25-12-14)17-13-26-27(19(17)9-21)16-6-4-15(22)5-7-16/h4-7,11-13,18,23H,8-10H2,1-3H3
• InChIKey: HNGBXFPVVRSEGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-{[2-(methylsulfanyl)pyrimidin-5-yl]methyl}-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-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): 1.6433499
• LogD (pH = 7.4): 3.37481
• Log P: 4.2080336
• 摩尔折射率: 113.1029 cm^3
• 极化性: 43.377285 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: 3.6
• LOG S: -5.72
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 4