1-(3,5-dimethylphenyl)-N-[(6-fluoroquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 381218
• 分子式: C25H25FN4
• 平均质量: 400.4912032
• 单一同位素质量: 400.20632504
• SMILES: n1(c2c(cn1)C(NCc1nc3c(cc(cc3)F)cc1)CCC2)c1cc(cc(c1)C)C
• Canonical SMILES: Fc1ccc2c(c1)ccc(n2)CNC1CCCc2c1cnn2c1cc(C)cc(c1)C
• InChI: InChI=1S/C25H25FN4/c1-16-10-17(2)12-21(11-16)30-25-5-3-4-24(22(25)15-28-30)27-14-20-8-6-18-13-19(26)7-9-23(18)29-20/h6-13,15,24,27H,3-5,14H2,1-2H3
• InChIKey: CRKVNKQFTHMIOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-N-[(6-fluoroquinolin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-dimethylphenyl)-N-[(6-fluoroquinolin-2-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-dimethylphenyl)-N-[(6-fluoro-2-quinolinyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.27974
• LogD (pH = 7.4): 4.9833302
• Log P: 5.503444
• 摩尔折射率: 118.1915 cm^3
• 极化性: 46.75499 Å^3
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.56
• LOG S: -6.84
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4