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

• ChemBase编号: 522808
• 分子式: C24H36N4
• 平均质量: 380.56944
• 单一同位素质量: 380.29399717
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H36N4/c1-5-27-15-13-19(14-16-27)26-22-7-6-8-23-21(22)17-25-28(23)20-11-9-18(10-12-20)24(2,3)4/h9-12,17,19,22,26H,5-8,13-16H2,1-4H3
• InChIKey: BZKZGBGIFYMHEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-tert-butylphenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydro-1H-indazol-4-amine
• IUPAC传统名: 1-(4-tert-butylphenyl)-N-(1-ethylpiperidin-4-yl)-4,5,6,7-tetrahydroindazol-4-amine
• 别名: 1-(4-tert-butylphenyl)-N-(1-ethyl-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): -0.8600669
• LogD (pH = 7.4): 1.6415442
• Log P: 4.29897
• 摩尔折射率: 118.7466 cm^3
• 极化性: 46.52865 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: 4.72
• LOG S: -4.72
• 极化表面积: 33.09 Å^2
• 可自由旋转的化学键: 4