N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 463149
• 分子式: C21H24N6O3
• 平均质量: 408.45366
• 单一同位素质量: 408.19098866
• SMILES: n1(c(=O)cc(cn1)N1CCCC1)CC(=O)Nc1n(ncc1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cn1nccc1NC(=O)Cn1ncc(cc1=O)N1CCCC1
• InChI: InChI=1S/C21H24N6O3/c1-30-18-7-3-2-6-16(18)14-26-19(8-9-22-26)24-20(28)15-27-21(29)12-17(13-23-27)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11,14-15H2,1H3,(H,24,28)
• InChIKey: INRVOPNNJBLPRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[(2-methoxyphenyl)methyl]-1H-pyrazol-5-yl}-2-[6-oxo-4-(pyrrolidin-1-yl)-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-{2-[(2-methoxyphenyl)methyl]pyrazol-3-yl}-2-[6-oxo-4-(pyrrolidin-1-yl)pyridazin-1-yl]acetamide
• 别名: N-[1-(2-methoxybenzyl)-1H-pyrazol-5-yl]-2-(6-oxo-4-pyrrolidin-1-ylpyridazin-1(6H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 11.540267
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0042913
• LogD (pH = 7.4): 1.0043298
• Log P: 1.004362
• 摩尔折射率: 125.6872 cm^3
• 极化性: 42.03449 Å^3
• 极化表面积: 92.06 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: 1
• Log P: 0.75
• LOG S: -2.82
• 极化表面积: 94.28 Å^2
• 可自由旋转的化学键: 7