N-{[2-(difluoromethoxy)phenyl]methyl}-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 329770
• 分子式: C23H25F2N3O
• 平均质量: 397.4609064
• 单一同位素质量: 397.19656888
• SMILES: n1(c2c(cn1)C(NCc1c(OC(F)F)cccc1)CCC2)c1c(c(ccc1)C)C
• Canonical SMILES: FC(Oc1ccccc1CNC1CCCc2c1cnn2c1cccc(c1C)C)F
• InChI: InChI=1S/C23H25F2N3O/c1-15-7-5-10-20(16(15)2)28-21-11-6-9-19(18(21)14-27-28)26-13-17-8-3-4-12-22(17)29-23(24)25/h3-5,7-8,10,12,14,19,23,26H,6,9,11,13H2,1-2H3
• InChIKey: MOUYMAXEHYVANZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(difluoromethoxy)phenyl]methyl}-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[2-(difluoromethoxy)phenyl]methyl}-1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[2-(difluoromethoxy)benzyl]-1-(2,3-dimethylphenyl)-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): 3.3212295
• LogD (pH = 7.4): 5.0522976
• Log P: 5.8907027
• 摩尔折射率: 111.0481 cm^3
• 极化性: 42.335575 Å^3
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.78
• LOG S: -5.77
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 6