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

• ChemBase编号: 316781
• 分子式: C20H19F3N4O
• 平均质量: 388.3862696
• 单一同位素质量: 388.15109591
• SMILES: n1(c2c(cn1)C(NCc1ccc(OC(F)(F)F)cc1)CCC2)c1ncccc1
• Canonical SMILES: FC(Oc1ccc(cc1)CNC1CCCc2c1cnn2c1ccccn1)(F)F
• InChI: InChI=1S/C20H19F3N4O/c21-20(22,23)28-15-9-7-14(8-10-15)12-25-17-4-3-5-18-16(17)13-26-27(18)19-6-1-2-11-24-19/h1-2,6-11,13,17,25H,3-5,12H2
• InChIKey: IBBGFOUPAMLHQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(pyridin-2-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(pyridin-2-yl)-N-{[4-(trifluoromethoxy)phenyl]methyl}-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-pyridinyl)-N-[4-(trifluoromethoxy)benzyl]-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): 2.0351515
• LogD (pH = 7.4): 3.6753514
• Log P: 4.9026694
• 摩尔折射率: 95.7205 cm^3
• 极化性: 37.06703 Å^3
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -5.04
• 极化表面积: 51.97 Å^2
• 可自由旋转的化学键: 5