1-(3,5-difluorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 389503
• 分子式: C23H25F2N3O2
• 平均质量: 413.4603064
• 单一同位素质量: 413.1914835
• SMILES: n1(c2c(cn1)C(NCc1cc(c(cc1)OC)OCC)CCC2)c1cc(cc(c1)F)F
• Canonical SMILES: CCOc1cc(CNC2CCCc3c2cnn3c2cc(F)cc(c2)F)ccc1OC
• InChI: InChI=1S/C23H25F2N3O2/c1-3-30-23-9-15(7-8-22(23)29-2)13-26-20-5-4-6-21-19(20)14-27-28(21)18-11-16(24)10-17(25)12-18/h7-12,14,20,26H,3-6,13H2,1-2H3
• InChIKey: MZXHCSPOWBBOEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3,5-difluorophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(3,5-difluorophenyl)-N-(3-ethoxy-4-methoxybenzyl)-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): 1.59536
• LogD (pH = 7.4): 3.2584052
• Log P: 4.4216423
• 摩尔折射率: 112.6014 cm^3
• 极化性: 43.118584 Å^3
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.2
• LOG S: -5.62
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 4