1-(3-fluorophenyl)-6,6-dimethyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 690037
• 分子式: C21H23FN4
• 平均质量: 350.4325232
• 单一同位素质量: 350.19067498
• SMILES: c12c(cnn1c1cc(F)ccc1)C(NCc1cnccc1)CC(C2)(C)C
• Canonical SMILES: Fc1cccc(c1)n1ncc2c1CC(C)(C)CC2NCc1cccnc1
• InChI: InChI=1S/C21H23FN4/c1-21(2)10-19(24-13-15-5-4-8-23-12-15)18-14-25-26(20(18)11-21)17-7-3-6-16(22)9-17/h3-9,12,14,19,24H,10-11,13H2,1-2H3
• InChIKey: YIJMJECDOZUKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(pyridin-3-ylmethyl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(pyridin-3-ylmethyl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(3-fluorophenyl)-6,6-dimethyl-N-(3-pyridinylmethyl)-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): 0.83324987
• LogD (pH = 7.4): 2.521724
• Log P: 3.6068685
• 摩尔折射率: 101.5768 cm^3
• 极化性: 39.357716 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: 3.35
• LOG S: -4.81
• 极化表面积: 42.74 Å^2
• 可自由旋转的化学键: 4