2-[3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 227921
• 分子式: C22H27N5O3
• 平均质量: 409.48148
• 单一同位素质量: 409.21138975
• SMILES: c1(c2cc(C(=O)N3Cc4c(cc(c(c4)OC)OC)CC3)[nH]n2)c(nn(c1C)CC)C
• Canonical SMILES: COc1cc2CCN(Cc2cc1OC)C(=O)c1[nH]nc(c1)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C22H27N5O3/c1-6-27-14(3)21(13(2)25-27)17-11-18(24-23-17)22(28)26-8-7-15-9-19(29-4)20(30-5)10-16(15)12-26/h9-11H,6-8,12H2,1-5H3,(H,23,24)
• InChIKey: SQVXCWHAGBNIOM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-5-carbonyl]-6,7-dimethoxy-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[5-(1-ethyl-3,5-dimethylpyrazol-4-yl)-2H-pyrazole-3-carbonyl]-6,7-dimethoxy-3,4-dihydro-1H-isoquinoline

登记号

• PubChem SID: 164283831
• PubChem CID: 71755040

理论计算性质

• Acid pKa: 9.018325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0920258
• LogD (pH = 7.4): 2.083027
• Log P: 2.0931177
• 摩尔折射率: 127.5007 cm^3
• 极化性: 44.291286 Å^3
• 极化表面积: 85.27 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