N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase编号: 223325
• 分子式: C19H26N4O5S
• 平均质量: 422.49854
• 单一同位素质量: 422.16239095
• SMILES: c1(S(=O)(=O)NCCn2nc(cc2C)C)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)S(=O)(=O)NCCn1nc(cc1C)C
• InChI: InChI=1S/C19H26N4O5S/c1-12-9-13(2)23(21-12)8-6-20-29(24,25)19-14-5-7-22(3)10-15(14)16(26-4)17-18(19)28-11-27-17/h9,20H,5-8,10-11H2,1-4H3
• InChIKey: KQHIVTUWYBAXTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC传统名: N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

登记号

• PubChem SID: 164279235
• PubChem CID: 49652137

理论计算性质

• Acid pKa: 9.749753
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.2684063
• LogD (pH = 7.4): 0.7952907
• Log P: 0.81031257
• 摩尔折射率: 119.9286 cm^3
• 极化性: 42.362816 Å^3
• 极化表面积: 94.92 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