ethyl 4-{[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidine-1-carboxylate

• ChemBase编号: 427360
• 分子式: C24H34N4O3
• 平均质量: 426.55176
• 单一同位素质量: 426.26309097
• SMILES: c12c(n(nc2)c2ccc(cc2)OC)CC(CC1NC1CCN(C(=O)OCC)CC1)(C)C
• Canonical SMILES: CCOC(=O)N1CCC(CC1)NC1CC(C)(C)Cc2c1cnn2c1ccc(cc1)OC
• InChI: InChI=1S/C24H34N4O3/c1-5-31-23(29)27-12-10-17(11-13-27)26-21-14-24(2,3)15-22-20(21)16-25-28(22)18-6-8-19(30-4)9-7-18/h6-9,16-17,21,26H,5,10-15H2,1-4H3
• InChIKey: LQUYTWDCZZHKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{[1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]amino}piperidine-1-carboxylate
• 别名: ethyl 4-{[1-(4-methoxyphenyl)-6,6-dimethyl-4,5,6,7-tetrahydro-1H-indazol-4-yl]amino}-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.14432934
• LogD (pH = 7.4): 0.94606066
• Log P: 3.0294943
• 摩尔折射率: 121.4624 cm^3
• 极化性: 47.58726 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.43
• LOG S: -5.97
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 3