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

• ChemBase编号: 444646
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: c1(C(=O)N(Cc2ccc(n3nccc3)cc2)C)c(nc2c(c1)CCC2)OC
• Canonical SMILES: COc1nc2CCCc2cc1C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H22N4O2/c1-24(14-15-7-9-17(10-8-15)25-12-4-11-22-25)21(26)18-13-16-5-3-6-19(16)23-20(18)27-2/h4,7-13H,3,5-6,14H2,1-2H3
• InChIKey: PDFNOYUEIAYGTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 39.776413 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1816564
• LogD (pH = 7.4): 3.1822379
• Log P: 3.1822453
• 摩尔折射率: 104.9813 cm^3

Provided by Chembridge

• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.54
• LOG S: -4.86