1-(4-fluorophenyl)-6,6-dimethyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 334036
• 分子式: C26H28FN5
• 平均质量: 429.5324232
• 单一同位素质量: 429.23287414
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1c(nn(c1)C)c1ccccc1)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C26H28FN5/c1-26(2)13-23(22-16-29-32(24(22)14-26)21-11-9-20(27)10-12-21)28-15-19-17-31(3)30-25(19)18-7-5-4-6-8-18/h4-12,16-17,23,28H,13-15H2,1-3H3
• InChIKey: XEVIGLROUZFLSU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-N-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-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): 2.3501656
• LogD (pH = 7.4): 3.940791
• Log P: 5.2854767
• 摩尔折射率: 137.4013 cm^3
• 极化性: 49.801353 Å^3
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.76
• LOG S: -6.84
• 极化表面积: 47.67 Å^2
• 可自由旋转的化学键: 5