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

• ChemBase编号: 319642
• 分子式: C23H33FN4
• 平均质量: 384.5333232
• 单一同位素质量: 384.2689253
• SMILES: c12c(n(nc2)c2ccc(cc2)F)CC(CC1NC1CCN(CC1)CCC)(C)C
• Canonical SMILES: CCCN1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)F
• InChI: InChI=1S/C23H33FN4/c1-4-11-27-12-9-18(10-13-27)26-21-14-23(2,3)15-22-20(21)16-25-28(22)19-7-5-17(24)6-8-19/h5-8,16,18,21,26H,4,9-15H2,1-3H3
• InChIKey: FYVJTLWNCWLZCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(1-propylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(1-propylpiperidin-4-yl)-5,7-dihydro-4H-indazol-4-amine
• 别名: 1-(4-fluorophenyl)-6,6-dimethyl-N-(1-propyl-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): -1.4020876
• LogD (pH = 7.4): 1.0759575
• Log P: 4.006204
• 摩尔折射率: 113.8448 cm^3
• 极化性: 44.357628 Å^3
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.8
• LOG S: -4.69
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3