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

• ChemBase编号: 221975
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)NC(c1ccccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)NC(c1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-13(14-8-6-5-7-9-14)23-22(26)20-17-10-15-11-18(27-3)19(28-4)12-16(15)21(17)25(2)24-20/h5-9,11-13H,10H2,1-4H3,(H,23,26)
• InChIKey: IVSPARFDJFVDOW-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164277885
• PubChem CID: 42648934

理论计算性质

• Acid pKa: 7.7596703
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.3703706
• LogD (pH = 7.4): 3.2154117
• Log P: 3.372753
• 摩尔折射率: 119.2152 cm^3
• 极化性: 42.022312 Å^3
• 极化表面积: 65.38 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