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

• ChemBase编号: 222352
• 分子式: C19H25N3O3
• 平均质量: 343.4201
• 单一同位素质量: 343.18959168
• SMILES: c12c(nn(c1c1c(C2)cc(c(c1)OC)OC)C)C(=O)NCCC(C)C
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NCCC(C)C
• InChI: InChI=1S/C19H25N3O3/c1-11(2)6-7-20-19(23)17-14-8-12-9-15(24-4)16(25-5)10-13(12)18(14)22(3)21-17/h9-11H,6-8H2,1-5H3,(H,20,23)
• InChIKey: YJOGHMHTSLOZID-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278262
• PubChem CID: 39377982

理论计算性质

• Acid pKa: 7.760125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.840243
• LogD (pH = 7.4): 2.6854198
• Log P: 2.8426228
• 摩尔折射率: 108.606 cm^3
• 极化性: 37.95241 Å^3
• 极化表面积: 65.38 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