1-(3,5-difluorophenyl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 792094
• 分子式: C24H23F2N3O2
• 平均质量: 423.4551264
• 单一同位素质量: 423.17583343
• SMILES: n1(c2c(cn1)C(NCC1=Cc3c(OC1)c(OC)ccc3)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: COc1cccc2c1OCC(=C2)CNC1CCCc2c1cnn2c1cc(F)cc(c1)F
• InChI: InChI=1S/C24H23F2N3O2/c1-30-23-7-2-4-16-8-15(14-31-24(16)23)12-27-21-5-3-6-22-20(21)13-28-29(22)19-10-17(25)9-18(26)11-19/h2,4,7-11,13,21,27H,3,5-6,12,14H2,1H3
• InChIKey: BPDYYZWDSJYMAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-[(8-methoxy-2H-chromen-3-yl)methyl]-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): 1.3651549
• LogD (pH = 7.4): 3.0445163
• Log P: 4.155917
• 摩尔折射率: 115.9668 cm^3
• 极化性: 44.06467 Å^3
• 极化表面积: 48.31 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: 5
• 质子供体: 1
• Log P: 4.75
• LOG S: -5.67
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4