methyl 2-({6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazol-3-yl}formamido)acetate

• ChemBase编号: 222035
• 分子式: C17H19N3O5
• 平均质量: 345.34986
• 单一同位素质量: 345.13247072
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCC(=O)OC
• Canonical SMILES: COC(=O)CNC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C17H19N3O5/c1-20-16-10-7-13(24-3)12(23-2)6-9(10)5-11(16)15(19-20)17(22)18-8-14(21)25-4/h6-7H,5,8H2,1-4H3,(H,18,22)
• InChIKey: DVLCSGSIUMHAFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-({6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazol-3-yl}formamido)acetate
• IUPAC传统名: methyl 2-({6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazol-3-yl}formamido)acetate

登记号

• PubChem SID: 164277945
• PubChem CID: 39377576

理论计算性质

• Acid pKa: 7.7596416
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.85319966
• LogD (pH = 7.4): 0.6982323
• Log P: 0.8555821
• 摩尔折射率: 101.0375 cm^3
• 极化性: 35.078556 Å^3
• 极化表面积: 91.68 Å^2
• 可自由旋转的化学键: 6
• 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