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

• ChemBase编号: 737674
• 分子式: C19H21N5O3
• 平均质量: 367.40174
• 单一同位素质量: 367.16443956
• SMILES: n1(nc(ccc1=O)C)CC(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)Cn1nc(C)ccc1=O)C
• InChI: InChI=1S/C19H21N5O3/c1-14-7-8-18(25)24(21-14)13-19(26)22(2)11-15-10-20-23(12-15)16-5-4-6-17(9-16)27-3/h4-10,12H,11,13H2,1-3H3
• InChIKey: FXTGDEAOSBNLCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.6016865
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69776034
• LogD (pH = 7.4): 0.6977912
• Log P: 0.69779164
• 摩尔折射率: 102.4718 cm^3
• 极化性: 38.6796 Å^3
• 极化表面积: 80.03 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: 0
• Log P: -0.45
• LOG S: -2.8
• 极化表面积: 82.25 Å^2
• 可自由旋转的化学键: 6