N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 399885
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(c(=O)[nH]c2c(c1)CCC2)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1cc2CCCc2[nH]c1=O)C
• InChI: InChI=1S/C21H22N4O3/c1-24(21(27)18-9-15-5-3-8-19(15)23-20(18)26)12-14-11-22-25(13-14)16-6-4-7-17(10-16)28-2/h4,6-7,9-11,13H,3,5,8,12H2,1-2H3,(H,23,26)
• InChIKey: NQTIQOAQQGFKAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-1H,2H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-N-methyl-2-oxo-1H,5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-N-methyl-2-oxo-2,5,6,7-tetrahydro-1H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.963341
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4013325
• LogD (pH = 7.4): 1.4012598
• Log P: 1.4013653
• 摩尔折射率: 107.9956 cm^3
• 极化性: 40.655598 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.67
• LOG S: -2.53
• 极化表面积: 80.22 Å^2
• 可自由旋转的化学键: 5