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

• ChemBase编号: 443578
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: N1=C(CCC(=O)NC(c2ccc(cc2)OC)c2ccncc2)CCC(=O)N1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)CCC1=NNC(=O)CC1
• InChI: InChI=1S/C20H22N4O3/c1-27-17-6-2-14(3-7-17)20(15-10-12-21-13-11-15)22-18(25)8-4-16-5-9-19(26)24-23-16/h2-3,6-7,10-13,20H,4-5,8-9H2,1H3,(H,22,25)(H,24,26)
• InChIKey: WANJFBWYBIEHFO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.847362
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.84635085
• LogD (pH = 7.4): 0.9510895
• Log P: 0.9526662
• 摩尔折射率: 100.1813 cm^3
• 极化性: 38.691692 Å^3
• 极化表面积: 92.68 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: 5
• 质子供体: 2
• Log P: -0.71
• LOG S: -1.27
• 极化表面积: 92.68 Å^2
• 可自由旋转的化学键: 7