N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

• ChemBase编号: 392724
• 分子式: C18H18N4O3
• 平均质量: 338.36052
• 单一同位素质量: 338.13789046
• SMILES: N1=C(C(=O)NC(c2ccc(cc2)OC)c2ccncc2)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)C1=NNC(=O)CC1
• InChI: InChI=1S/C18H18N4O3/c1-25-14-4-2-12(3-5-14)17(13-8-10-19-11-9-13)20-18(24)15-6-7-16(23)22-21-15/h2-5,8-11,17H,6-7H2,1H3,(H,20,24)(H,22,23)
• InChIKey: SFRHXPKLOOBRDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide
• IUPAC传统名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-oxo-4,5-dihydro-1H-pyridazine-3-carboxamide
• 别名: N-[(4-methoxyphenyl)(pyridin-4-yl)methyl]-6-oxo-1,4,5,6-tetrahydropyridazine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.527045
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98111576
• LogD (pH = 7.4): 1.0858063
• Log P: 1.0873976
• 摩尔折射率: 91.0829 cm^3
• 极化性: 35.01766 Å^3
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.34
• LOG S: -1.39
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 5