N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

• ChemBase编号: 371048
• 分子式: C19H18FN3O3
• 平均质量: 355.3629232
• 单一同位素质量: 355.13321967
• SMILES: n1c(C(=O)NCCC(c2occc2)c2ccc(cc2)F)ccc(=O)n1C
• Canonical SMILES: Fc1ccc(cc1)C(c1ccco1)CCNC(=O)c1ccc(=O)n(n1)C
• InChI: InChI=1S/C19H18FN3O3/c1-23-18(24)9-8-16(22-23)19(25)21-11-10-15(17-3-2-12-26-17)13-4-6-14(20)7-5-13/h2-9,12,15H,10-11H2,1H3,(H,21,25)
• InChIKey: UIAZBXIQHIZWCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-(4-fluorophenyl)-3-(furan-2-yl)propyl]-1-methyl-6-oxopyridazine-3-carboxamide
• 别名: N-[3-(4-fluorophenyl)-3-(2-furyl)propyl]-1-methyl-6-oxo-1,6-dihydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.876559
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3066268
• LogD (pH = 7.4): 2.3066268
• Log P: 2.306627
• 摩尔折射率: 95.1444 cm^3
• 极化性: 35.247944 Å^3
• 极化表面积: 74.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.78
• LOG S: -3.31
• 极化表面积: 77.13 Å^2
• 可自由旋转的化学键: 6