1-(3-fluorophenyl)-6,6-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 566864
• 分子式: C22H25FN4
• 平均质量: 364.4591032
• 单一同位素质量: 364.20632504
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1nc(ccc1)C)CC(C2)(C)C
• Canonical SMILES: Cc1cccc(n1)CNC1CC(C)(C)Cc2c1cnn2c1cccc(c1)F
• InChI: InChI=1S/C22H25FN4/c1-15-6-4-8-17(26-15)13-24-20-11-22(2,3)12-21-19(20)14-25-27(21)18-9-5-7-16(23)10-18/h4-10,14,20,24H,11-13H2,1-3H3
• InChIKey: NVHMTJOKVLMLDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(6-methylpyridin-2-yl)methyl]-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-[(6-methyl-2-pyridinyl)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): 1.6448654
• LogD (pH = 7.4): 3.33677
• Log P: 3.8197107
• 摩尔折射率: 105.6461 cm^3
• 极化性: 41.12484 Å^3
• 极化表面积: 42.74 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: 4
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.8
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4