N-benzyl-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase编号: 222392
• 分子式: C21H21N3O3
• 平均质量: 363.40974
• 单一同位素质量: 363.15829155
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCc1ccccc1
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCc1ccccc1
• InChI: InChI=1S/C21H21N3O3/c1-24-20-15-11-18(27-3)17(26-2)10-14(15)9-16(20)19(23-24)21(25)22-12-13-7-5-4-6-8-13/h4-8,10-11H,9,12H2,1-3H3,(H,22,25)
• InChIKey: DTNGJUYQTFQVJJ-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278302
• PubChem CID: 39378047

理论计算性质

• Acid pKa: 7.759852
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9537966
• LogD (pH = 7.4): 2.7988918
• Log P: 2.956178
• 摩尔折射率: 114.7964 cm^3
• 极化性: 40.179794 Å^3
• 极化表面积: 65.38 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