1-(2-fluorophenyl)-N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 442553
• 分子式: C22H22FN3O3
• 平均质量: 395.4267832
• 单一同位素质量: 395.1645198
• SMILES: n1(c2c(cn1)C(NCc1cc3c(c(c1)OC)OCO3)CCC2)c1c(F)cccc1
• Canonical SMILES: COc1cc(CNC2CCCc3c2cnn3c2ccccc2F)cc2c1OCO2
• InChI: InChI=1S/C22H22FN3O3/c1-27-20-9-14(10-21-22(20)29-13-28-21)11-24-17-6-4-8-18-15(17)12-25-26(18)19-7-3-2-5-16(19)23/h2-3,5,7,9-10,12,17,24H,4,6,8,11,13H2,1H3
• InChIKey: HMYKHBKFFCPSMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(2-fluorophenyl)-N-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(2-fluorophenyl)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.97915554
• LogD (pH = 7.4): 2.6821718
• Log P: 3.703037
• 摩尔折射率: 106.9401 cm^3
• 极化性: 41.567894 Å^3
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.37
• LOG S: -4.11
• 极化表面积: 57.54 Å^2
• 可自由旋转的化学键: 4