3-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-5-methyl-1H-pyrazole

• ChemBase编号: 188144
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c12C(N(CCc2cc2c(c1OC)OCO2)C)Cc1n[nH]c(c1)C
• Canonical SMILES: COc1c2c(CCN(C2Cc2n[nH]c(c2)C)C)cc2c1OCO2
• InChI: InChI=1S/C17H21N3O3/c1-10-6-12(19-18-10)8-13-15-11(4-5-20(13)2)7-14-16(17(15)21-3)23-9-22-14/h6-7,13H,4-5,8-9H2,1-3H3,(H,18,19)
• InChIKey: KIEVUGOFGKRRET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-5-methyl-1H-pyrazole
• IUPAC传统名: 3-({4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl}methyl)-5-methyl-1H-pyrazole

登记号

• PubChem SID: 164244054
• PubChem CID: 4299379

理论计算性质

• Acid pKa: 15.196729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.059294E-5
• LogD (pH = 7.4): 1.652056
• Log P: 2.0265634
• 摩尔折射率: 87.4375 cm^3
• 极化性: 33.33103 Å^3
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds