6,7-dimethoxy-1-methyl-N-(pyridin-3-ylmethyl)-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase编号: 222532
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCc1cnccc1
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-24-19-14-9-17(27-3)16(26-2)8-13(14)7-15(19)18(23-24)20(25)22-11-12-5-4-6-21-10-12/h4-6,8-10H,7,11H2,1-3H3,(H,22,25)
• InChIKey: JNGMLROHOKYHAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,7-dimethoxy-1-methyl-N-(pyridin-3-ylmethyl)-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC传统名: 6,7-dimethoxy-1-methyl-N-(pyridin-3-ylmethyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide

登记号

• PubChem SID: 164278442
• PubChem CID: 39378198

理论计算性质

• Acid pKa: 7.760344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6635966
• LogD (pH = 7.4): 1.5802053
• Log P: 1.7385054
• 摩尔折射率: 112.6395 cm^3
• 极化性: 39.279766 Å^3
• 极化表面积: 78.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds