N-[(2,5-difluorophenyl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 554170
• 分子式: C20H18F3N3
• 平均质量: 357.3722296
• 单一同位素质量: 357.14528225
• SMILES: n1(c2c(cn1)C(NCc1c(ccc(c1)F)F)CCC2)c1c(F)cccc1
• Canonical SMILES: Fc1ccc(c(c1)CNC1CCCc2c1cnn2c1ccccc1F)F
• InChI: InChI=1S/C20H18F3N3/c21-14-8-9-16(22)13(10-14)11-24-18-5-3-7-19-15(18)12-25-26(19)20-6-2-1-4-17(20)23/h1-2,4,6,8-10,12,18,24H,3,5,7,11H2
• InChIKey: FTNOLOUABYULBH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,5-difluorophenyl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2,5-difluorophenyl)methyl]-1-(2-fluorophenyl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: N-(2,5-difluorobenzyl)-1-(2-fluorophenyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2173991
• LogD (pH = 7.4): 3.9367409
• Log P: 4.5228786
• 摩尔折射率: 95.1428 cm^3
• 极化性: 35.914692 Å^3
• 极化表面积: 29.85 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: 3
• 质子供体: 1
• Log P: 4.09
• LOG S: -5.15
• 极化表面积: 29.85 Å^2
• 可自由旋转的化学键: 4