1-(3,5-difluorophenyl)-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 560689
• 分子式: C23H20F2N4
• 平均质量: 390.4285064
• 单一同位素质量: 390.1656031
• SMILES: n1(c2c(cn1)C(NCc1c3c(nccc3)ccc1)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)n1ncc2c1CCCC2NCc1cccc2c1cccn2
• InChI: InChI=1S/C23H20F2N4/c24-16-10-17(25)12-18(11-16)29-23-8-2-7-22(20(23)14-28-29)27-13-15-4-1-6-21-19(15)5-3-9-26-21/h1,3-6,9-12,14,22,27H,2,7-8,13H2
• InChIKey: PCYUHRXZZYGLPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-(quinolin-5-ylmethyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-(5-quinolinylmethyl)-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): 1.4898671
• LogD (pH = 7.4): 2.946428
• Log P: 4.5378313
• 摩尔折射率: 108.8477 cm^3
• 极化性: 42.834187 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.9
• LOG S: -6.95
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4