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

• ChemBase编号: 350960
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c12c(cnn1c1ccccc1)C(NCc1c(cc(cc1)OC)F)CC(C2)(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CNC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C23H26FN3O/c1-23(2)12-21(25-14-16-9-10-18(28-3)11-20(16)24)19-15-26-27(22(19)13-23)17-7-5-4-6-8-17/h4-11,15,21,25H,12-14H2,1-3H3
• InChIKey: GXVNYRREVXGAIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluoro-4-methoxyphenyl)methyl]-6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-[(2-fluoro-4-methoxyphenyl)methyl]-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(2-fluoro-4-methoxybenzyl)-6,6-dimethyl-1-phenyl-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): 2.1322017
• LogD (pH = 7.4): 3.8655431
• Log P: 4.6668696
• 摩尔折射率: 110.1969 cm^3
• 极化性: 42.772694 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: 4.71
• LOG S: -5.18
• 极化表面积: 39.08 Å^2
• 可自由旋转的化学键: 4