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

• ChemBase编号: 557773
• 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(Cc1ccccc1)C)Cc1oc(C(=O)N(C)C)cc1
• Canonical SMILES: CN(C(=O)c1ccc(o1)Cn1ncc(cc1=O)N(Cc1ccccc1)C)C
• InChI: InChI=1S/C20H22N4O3/c1-22(2)20(26)18-10-9-17(27-18)14-24-19(25)11-16(12-21-24)23(3)13-15-7-5-4-6-8-15/h4-12H,13-14H2,1-3H3
• InChIKey: AIUIKHOZZRWBQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3295127
• LogD (pH = 7.4): 1.3295128
• Log P: 1.3295128
• 摩尔折射率: 104.9172 cm^3
• 极化性: 38.314526 Å^3
• 极化表面积: 69.36 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: 0
• Log P: 1.48
• LOG S: -3.13
• 极化表面积: 71.58 Å^2
• 可自由旋转的化学键: 6