1-(4-fluorophenyl)-6,6-dimethyl-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine

• ChemBase编号: 658697
• 分子式: C21H29FN4
• 平均质量: 356.4801632
• 单一同位素质量: 356.23762517
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC1CCN(CC1)C)(C)C
• Canonical SMILES: CN1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C21H29FN4/c1-21(2)12-19(24-16-8-10-25(3)11-9-16)18-14-23-26(20(18)13-21)17-6-4-15(22)5-7-17/h4-7,14,16,19,24H,8-13H2,1-3H3
• InChIKey: WNXMXVRRZGNQOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(1-methylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(1-methylpiperidin-4-yl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(1-methyl-4-piperidinyl)-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): -1.8362937
• LogD (pH = 7.4): 0.5573668
• Log P: 3.126874
• 摩尔折射率: 104.5722 cm^3
• 极化性: 40.669605 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.75
• LOG S: -3.93
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3