methyl 4-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-amido}benzoate

• ChemBase编号: 222736
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)Nc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)NC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C22H21N3O5/c1-25-20-15-11-18(29-3)17(28-2)10-13(15)9-16(20)19(24-25)21(26)23-14-7-5-12(6-8-14)22(27)30-4/h5-8,10-11H,9H2,1-4H3,(H,23,26)
• InChIKey: LNYNWEXKUHGCTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-amido}benzoate
• IUPAC传统名: methyl 4-{6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-amido}benzoate

登记号

• PubChem SID: 164278646
• PubChem CID: 39378453

理论计算性质

• Acid pKa: 6.3633833
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1970212
• LogD (pH = 7.4): 2.1797202
• Log P: 3.2527502
• 摩尔折射率: 123.7675 cm^3
• 极化性: 42.951332 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