N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide

• ChemBase编号: 579481
• 分子式: C21H27N5O2
• 平均质量: 381.47138
• 单一同位素质量: 381.21647513
• SMILES: C12(C(=O)N(c3c1cccc3)C)CN(C(=O)Nc1c(c(nn1C)CC)C)CCC2
• Canonical SMILES: CCc1nn(c(c1C)NC(=O)N1CCCC2(C1)c1ccccc1N(C2=O)C)C
• InChI: InChI=1S/C21H27N5O2/c1-5-16-14(2)18(25(4)23-16)22-20(28)26-12-8-11-21(13-26)15-9-6-7-10-17(15)24(3)19(21)27/h6-7,9-10H,5,8,11-13H2,1-4H3,(H,22,28)
• InChIKey: CEUUJYOXALWCOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-methyl-2-oxo-1,2-dihydrospiro[indole-3,3'-piperidine]-1'-carboxamide
• IUPAC传统名: N-(5-ethyl-2,4-dimethylpyrazol-3-yl)-1-methyl-2-oxospiro[indole-3,3'-piperidine]-1'-carboxamide
• 别名: N-(3-ethyl-1,4-dimethyl-1H-pyrazol-5-yl)-1-methyl-2-oxo-1,2-dihydro-1'H-spiro[indole-3,3'-piperidine]-1'-carboxamide

理论计算性质

JChem

• Acid pKa: 13.820573
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4308014
• LogD (pH = 7.4): 2.4311945
• Log P: 2.4311998
• 摩尔折射率: 119.9665 cm^3
• 极化性: 40.672173 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.79
• LOG S: -4.36
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 2