2-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 222378
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c1(c2c(n(n1)C)c1c(C2)cc(c(c1)OC)OC)C(=O)N1Cc2c(CC1)cccc2
• Canonical SMILES: COc1cc2c(cc1OC)Cc1c2n(C)nc1C(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H23N3O3/c1-25-22-17-12-20(29-3)19(28-2)11-16(17)10-18(22)21(24-25)23(27)26-9-8-14-6-4-5-7-15(14)13-26/h4-7,11-12H,8-10,13H2,1-3H3
• InChIKey: RNCQHQYSONIGAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{6,7-dimethoxy-1-methyl-1H,4H-indeno[1,2-c]pyrazole-3-carbonyl}-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-{6,7-dimethoxy-1-methyl-4H-indeno[1,2-c]pyrazole-3-carbonyl}-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164278288
• PubChem CID: 39378030

理论计算性质

• LogD (pH = 7.4): 3.0617018
• Log P: 3.2197423
• 摩尔折射率: 123.0027 cm^3
• 极化性: 43.131763 Å^3
• 极化表面积: 56.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 7.757373
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2173476

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds