2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide

• ChemBase编号: 5259
• 分子式: C24H31N5O2
• 平均质量: 421.53524
• 单一同位素质量: 421.24777526
• SMILES: NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1
• Canonical SMILES: NCC1CCN(CC1)CC(=O)Nc1cccc2c1C(=O)c1c2n[nH]c1C1CCCCC1
• InChI: InChI=1S/C24H31N5O2/c25-13-15-9-11-29(12-10-15)14-19(30)26-18-8-4-7-17-20(18)24(31)21-22(27-28-23(17)21)16-5-2-1-3-6-16/h4,7-8,15-16H,1-3,5-6,9-14,25H2,(H,26,30)(H,27,28)
• InChIKey: AITZHKQVQNLKHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H,4H-indeno[1,2-c]pyrazol-5-yl}acetamide
• IUPAC传统名: 2-[4-(aminomethyl)piperidin-1-yl]-N-{3-cyclohexyl-4-oxo-2H-indeno[1,2-c]pyrazol-5-yl}acetamide
• 别名: 2-(4-(AMINOMETHYL)PIPERIDIN-1-YL)-N-(3_CYCLOHEXYL-4-OXO-2,4-DIHYDROINDENO[1,2-C]PYRAZOL-5-YL)ACETAMIDE

登记号

• PubChem SID: 160968688; 99444089
• PubChem CID: 5288017

理论计算性质

JChem

• Acid pKa: 11.879695
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.95372695
• LogD (pH = 7.4): 0.5289985
• Log P: 3.0847669
• 摩尔折射率: 123.665 cm^3
• 极化性: 47.92455 Å^3
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 2.98
• LOG S: -3.72
• 溶解度: 7.95e-02 g/l

详细说明

DrugBank - DB07618

Drug information: experimental