methyl 2-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-amido}-4,5-dimethoxybenzoate

• ChemBase编号: 222332
• 分子式: C24H25N3O7
• 平均质量: 467.4712
• 单一同位素质量: 467.16925016
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)Nc1c(cc(c(c1)OC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C)OC
• InChI: InChI=1S/C24H25N3O7/c1-27-22-13-9-18(31-3)17(30-2)8-12(13)7-15(22)21(26-27)23(28)25-16-11-20(33-5)19(32-4)10-14(16)24(29)34-6/h8-11H,7H2,1-6H3,(H,25,28)
• InChIKey: PNPVAWQXTCPVHP-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]pyrazole-3-amido}-4,5-dimethoxybenzoate
• IUPAC传统名: methyl 2-{6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-amido}-4,5-dimethoxybenzoate

登记号

• PubChem SID: 164278242
• PubChem CID: 39377960

理论计算性质

• Acid pKa: 5.930892
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.4505014
• LogD (pH = 7.4): 2.108972
• Log P: 3.5874076
• 摩尔折射率: 136.6939 cm^3
• 极化性: 48.02083 Å^3
• 极化表面积: 110.14 Å^2
• 可自由旋转的化学键: 8
• 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