N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase编号: 222639
• 分子式: C22H21N3O5
• 平均质量: 407.41924
• 单一同位素质量: 407.14812079
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCc1cc2c(OCO2)cc1
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H21N3O5/c1-25-21-14-9-18(28-3)17(27-2)8-13(14)7-15(21)20(24-25)22(26)23-10-12-4-5-16-19(6-12)30-11-29-16/h4-6,8-9H,7,10-11H2,1-3H3,(H,23,26)
• InChIKey: YLXVYJIVBQDQQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide
• IUPAC传统名: N-(2H-1,3-benzodioxol-5-ylmethyl)-6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carboxamide

登记号

• PubChem SID: 164278549
• PubChem CID: 39378327

理论计算性质

• Acid pKa: 7.759852
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.57703
• LogD (pH = 7.4): 2.4221253
• Log P: 2.5794113
• 摩尔折射率: 120.5633 cm^3
• 极化性: 42.655067 Å^3
• 极化表面积: 83.84 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