N-[3-methoxy-4-(3-methylbutanamido)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 398138
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: N1=C(C(=O)Nc2cc(c(NC(=O)CC(C)C)cc2)OC)CCC(=O)N1
• Canonical SMILES: COc1cc(ccc1NC(=O)CC(C)C)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C17H22N4O4/c1-10(2)8-16(23)19-12-5-4-11(9-14(12)25-3)18-17(24)13-6-7-15(22)21-20-13/h4-5,9-10H,6-8H2,1-3H3,(H,18,24)(H,19,23)(H,21,22)
• InChIKey: SVXHJVBZSWPQTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[3-methoxy-4-(3-methylbutanamido)phenyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-{3-methoxy-4-[(3-methylbutanoyl)amino]phenyl}-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.552173
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.4837588
• LogD (pH = 7.4): 1.4837317
• Log P: 1.4837592
• 摩尔折射率: 94.5423 cm^3
• 极化性: 34.925964 Å^3
• 极化表面积: 108.89 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: 5
• 质子供体: 3
• Log P: 1.13
• LOG S: -2.69
• 极化表面积: 108.89 Å^2
• 可自由旋转的化学键: 6