1-(4-fluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxo-1,4-dihydropyridazine-3-carboxamide

• ChemBase编号: 222632
• 分子式: C23H21FN4O5
• 平均质量: 452.4350432
• 单一同位素质量: 452.14959801
• SMILES: n1c(C(=O)Nc2c3c(c(c4c2CCN(C4)C)OC)OCO3)c(=O)ccn1c1ccc(cc1)F
• Canonical SMILES: COc1c2CN(C)CCc2c(c2c1OCO2)NC(=O)c1nn(ccc1=O)c1ccc(cc1)F
• InChI: InChI=1S/C23H21FN4O5/c1-27-9-7-15-16(11-27)20(31-2)22-21(32-12-33-22)18(15)25-23(30)19-17(29)8-10-28(26-19)14-5-3-13(24)4-6-14/h3-6,8,10H,7,9,11-12H2,1-2H3,(H,25,30)
• InChIKey: VRCUQZPISBRNJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxo-1,4-dihydropyridazine-3-carboxamide
• IUPAC传统名: 1-(4-fluorophenyl)-N-{4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinolin-9-yl}-4-oxopyridazine-3-carboxamide

登记号

• PubChem SID: 164278542
• PubChem CID: 39378315

理论计算性质

• Acid pKa: 11.137878
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 2.750071
• LogD (pH = 7.4): 3.3554394
• Log P: 3.3726509
• 摩尔折射率: 129.8189 cm^3
• 极化性: 44.114536 Å^3
• 极化表面积: 92.7 Å^2
• 可自由旋转的化学键: 4
• 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