N-methyl-5-({4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)furan-2-carboxamide

• ChemBase编号: 527976
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: n1(c(=O)cc(cn1)N(CCc1ccccc1)C)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CNC(=O)c1ccc(o1)Cn1ncc(cc1=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H22N4O3/c1-21-20(26)18-9-8-17(27-18)14-24-19(25)12-16(13-22-24)23(2)11-10-15-6-4-3-5-7-15/h3-9,12-13H,10-11,14H2,1-2H3,(H,21,26)
• InChIKey: QRXKYPHZJPGASU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-({4-[methyl(2-phenylethyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-methyl-5-({4-[methyl(2-phenylethyl)amino]-6-oxopyridazin-1-yl}methyl)furan-2-carboxamide
• 别名: N-methyl-5-{[4-[methyl(2-phenylethyl)amino]-6-oxo-1(6H)-pyridazinyl]methyl}-2-furamide

理论计算性质

JChem

• Acid pKa: 13.799767
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3944978
• LogD (pH = 7.4): 1.3944979
• Log P: 1.394498
• 摩尔折射率: 104.7755 cm^3
• 极化性: 38.242046 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.16
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 7