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

• ChemBase编号: 222016
• 分子式: C22H23N3O4
• 平均质量: 393.43572
• 单一同位素质量: 393.16885623
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCC(c1ccccc1)O
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCC(c1ccccc1)O
• InChI: InChI=1S/C22H23N3O4/c1-25-21-15-11-19(29-3)18(28-2)10-14(15)9-16(21)20(24-25)22(27)23-12-17(26)13-7-5-4-6-8-13/h4-8,10-11,17,26H,9,12H2,1-3H3,(H,23,27)
• InChIKey: KBEAOAAMNIRTAL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277926
• PubChem CID: 42648944

理论计算性质

• Acid pKa: 7.7600136
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.3234625
• LogD (pH = 7.4): 2.168606
• Log P: 2.3258429
• 摩尔折射率: 120.7589 cm^3
• 极化性: 42.637962 Å^3
• 极化表面积: 85.61 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