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

• ChemBase编号: 683688
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(OC)cccc1)CC(C2)(C)C
• Canonical SMILES: COc1ccccc1CNC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C23H26FN3O/c1-23(2)12-20(25-14-16-6-4-5-7-22(16)28-3)19-15-26-27(21(19)13-23)18-10-8-17(24)9-11-18/h4-11,15,20,25H,12-14H2,1-3H3
• InChIKey: JWSSWLJSXKMGEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-[(2-methoxyphenyl)methyl]-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-N-(2-methoxybenzyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9901996
• LogD (pH = 7.4): 3.7052822
• Log P: 4.6668696
• 摩尔折射率: 110.1969 cm^3
• 极化性: 42.772846 Å^3
• 极化表面积: 39.08 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: 4
• 质子供体: 1
• Log P: 4.77
• LOG S: -5.42
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4