1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide

• ChemBase编号: 325158
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c1(nn(c(c1)C)C)C(=O)N1CC(C(=O)Nc2cc(c3[nH]c4c(c3)cccc4)ccc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1nn(c(c1)C)C)Nc1cccc(c1)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C26H27N5O2/c1-17-13-24(29-30(17)2)26(33)31-12-6-9-20(16-31)25(32)27-21-10-5-8-18(14-21)23-15-19-7-3-4-11-22(19)28-23/h3-5,7-8,10-11,13-15,20,28H,6,9,12,16H2,1-2H3,(H,27,32)
• InChIKey: AFNGIEPWALNCGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,5-dimethyl-1H-pyrazole-3-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(1,5-dimethylpyrazole-3-carbonyl)-N-[3-(1H-indol-2-yl)phenyl]piperidine-3-carboxamide
• 别名: 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-N-[3-(1H-indol-2-yl)phenyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.760919
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6138146
• LogD (pH = 7.4): 3.6138182
• Log P: 3.6138184
• 摩尔折射率: 141.2163 cm^3
• 极化性: 50.778282 Å^3
• 极化表面积: 83.02 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: 2
• Log P: 3.62
• LOG S: -7.81
• 极化表面积: 83.02 Å^2
• 可自由旋转的化学键: 4