1-(3-fluorophenyl)-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 674440
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cc(c(cc1)OC)COC)CC(C2)(C)C
• Canonical SMILES: COCc1cc(CNC2CC(C)(C)Cc3c2cnn3c2cccc(c2)F)ccc1OC
• InChI: InChI=1S/C25H30FN3O2/c1-25(2)12-22(27-14-17-8-9-24(31-4)18(10-17)16-30-3)21-15-28-29(23(21)13-25)20-7-5-6-19(26)11-20/h5-11,15,22,27H,12-14,16H2,1-4H3
• InChIKey: BWPSYYGZBOKNGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-N-{[4-methoxy-3-(methoxymethyl)phenyl]methyl}-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-N-[4-methoxy-3-(methoxymethyl)benzyl]-6,6-dimethyl-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): 1.6203346
• LogD (pH = 7.4): 3.2217522
• Log P: 4.5426464
• 摩尔折射率: 121.764 cm^3
• 极化性: 47.139263 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: 4.54
• LOG S: -5.95
• 极化表面积: 48.31 Å^2
• 可自由旋转的化学键: 5