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

• ChemBase编号: 383309
• 分子式: C22H32N4
• 平均质量: 352.51628
• 单一同位素质量: 352.26269704
• SMILES: c12c(n(nc2)c2ccccc2)CC(CC1NC1CCN(CC1)CC)(C)C
• Canonical SMILES: CCN1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccccc1
• InChI: InChI=1S/C22H32N4/c1-4-25-12-10-17(11-13-25)24-20-14-22(2,3)15-21-19(20)16-23-26(21)18-8-6-5-7-9-18/h5-9,16-17,20,24H,4,10-15H2,1-3H3
• InChIKey: ZQFVFUDPZYBZOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-ethylpiperidin-4-yl)-6,6-dimethyl-1-phenyl-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: N-(1-ethylpiperidin-4-yl)-6,6-dimethyl-1-phenyl-5,7-dihydro-4H-indazol-4-amine
• 别名: N-(1-ethyl-4-piperidinyl)-6,6-dimethyl-1-phenyl-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): -1.8503852
• LogD (pH = 7.4): 0.6161809
• Log P: 3.34098
• 摩尔折射率: 109.1044 cm^3
• 极化性: 42.91983 Å^3
• 极化表面积: 33.09 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: 3.93
• LOG S: -3.9
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 3