2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 464675
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: O=C(N(Cc1ccc(cc1)n1cccn1)C)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C19H21N5O2/c1-14-11-18(25)24(21-15(14)2)13-19(26)22(3)12-16-5-7-17(8-6-16)23-10-4-9-20-23/h4-11H,12-13H2,1-3H3
• InChIKey: NIXZDKXBJPXGMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethyl-6-oxo-1,6-dihydropyridazin-1-yl)-N-methyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-(3,4-dimethyl-6-oxopyridazin-1-yl)-N-methyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-(3,4-dimethyl-6-oxo-1(6H)-pyridazinyl)-N-methyl-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.602687
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2509562
• LogD (pH = 7.4): 1.2510127
• Log P: 1.2510134
• 摩尔折射率: 100.3657 cm^3
• 极化性: 37.99066 Å^3
• 极化表面积: 70.8 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: 4
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.21
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 5