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

• ChemBase编号: 586681
• 分子式: C21H20F3N3O
• 平均质量: 387.3982096
• 单一同位素质量: 387.15584694
• SMILES: n1(c2c(cn1)C(NCc1ccc(OC(F)F)cc1)CCC2)c1c(F)cccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccc1F)F
• InChI: InChI=1S/C21H20F3N3O/c22-17-4-1-2-6-20(17)27-19-7-3-5-18(16(19)13-26-27)25-12-14-8-10-15(11-9-14)28-21(23)24/h1-2,4,6,8-11,13,18,21,25H,3,5,7,12H2
• InChIKey: OVFQBRSWCSIAQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-{[4-(difluoromethoxy)phenyl]methyl}-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-[4-(difluoromethoxy)benzyl]-1-(2-fluorophenyl)-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): 2.1229932
• LogD (pH = 7.4): 3.752842
• Log P: 5.0065618
• 摩尔折射率: 101.1821 cm^3
• 极化性: 38.52224 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: 4.17
• LOG S: -5.39
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 5