1-(4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one

• ChemBase编号: 662039
• 分子式: C24H34N4O
• 平均质量: 394.55296
• 单一同位素质量: 394.27326173
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC1CCN(C(=O)C)CC1
• Canonical SMILES: CC(=O)N1CCC(CC1)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C24H34N4O/c1-17(29)27-14-12-19(13-15-27)26-22-6-5-7-23-21(22)16-25-28(23)20-10-8-18(9-11-20)24(2,3)4/h8-11,16,19,22,26H,5-7,12-15H2,1-4H3
• InChIKey: QSWQEWQORBMSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]amino}piperidin-1-yl)ethanone
• 别名: N-(1-acetyl-4-piperidinyl)-1-(4-tert-butylphenyl)-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): 0.008325545
• LogD (pH = 7.4): 1.1626829
• Log P: 3.1690564
• 摩尔折射率: 118.2692 cm^3
• 极化性: 46.16119 Å^3
• 极化表面积: 50.16 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: 2.79
• LOG S: -4.58
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4