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

• ChemBase编号: 222710
• 分子式: C16H19N3O4
• 平均质量: 317.33976
• 单一同位素质量: 317.1375561
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCCO
• Canonical SMILES: OCCNC(=O)c1nn(c2c1Cc1c2cc(c(c1)OC)OC)C
• InChI: InChI=1S/C16H19N3O4/c1-19-15-10-8-13(23-3)12(22-2)7-9(10)6-11(15)14(18-19)16(21)17-4-5-20/h7-8,20H,4-6H2,1-3H3,(H,17,21)
• InChIKey: NVGXCUDQYZDSKE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278620
• PubChem CID: 39378413

理论计算性质

• Acid pKa: 7.7600384
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5392224
• LogD (pH = 7.4): 0.38437334
• Log P: 0.54160273
• 摩尔折射率: 96.4761 cm^3
• 极化性: 33.06719 Å^3
• 极化表面积: 85.61 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