1-(4-fluorophenyl)-N-(1H-indol-2-ylmethyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 652595
• 分子式: C24H25FN4
• 平均质量: 388.4805032
• 单一同位素质量: 388.20632504
• SMILES: c12c(cnn1c1ccc(cc1)F)C(NCc1[nH]c3c(c1)cccc3)CC(C2)(C)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc2c1CC(C)(C)CC2NCc1cc2c([nH]1)cccc2
• InChI: InChI=1S/C24H25FN4/c1-24(2)12-22(26-14-18-11-16-5-3-4-6-21(16)28-18)20-15-27-29(23(20)13-24)19-9-7-17(25)8-10-19/h3-11,15,22,26,28H,12-14H2,1-2H3
• InChIKey: ZTBOJCYKMUSQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-(1H-indol-2-ylmethyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-N-(1H-indol-2-ylmethyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-N-(1H-indol-2-ylmethyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-amine

理论计算性质

JChem

• Acid pKa: 15.665522
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.0762298
• LogD (pH = 7.4): 3.7649436
• Log P: 4.843304
• 摩尔折射率: 114.6977 cm^3
• 极化性: 45.498043 Å^3
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.84
• LOG S: -6.19
• 极化表面积: 45.64 Å^2
• 可自由旋转的化学键: 4