N-benzyl-6,7-dimethoxy-N,1-dimethyl-1H,4H-indeno[1,2-c]pyrazole-3-carboxamide

• ChemBase编号: 222108
• 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)N(Cc1ccccc1)C
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C22H23N3O3/c1-24(13-14-8-6-5-7-9-14)22(26)20-17-10-15-11-18(27-3)19(28-4)12-16(15)21(17)25(2)23-20/h5-9,11-12H,10,13H2,1-4H3
• InChIKey: FXAWJTRTSSCNPE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164278018
• PubChem CID: 39377661

理论计算性质

• Acid pKa: 7.757606
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1774604
• LogD (pH = 7.4): 3.0218844
• Log P: 3.179854
• 摩尔折射率: 119.6931 cm^3
• 极化性: 42.022694 Å^3
• 极化表面积: 56.59 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