2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide

• ChemBase编号: 752525
• 分子式: C18H19N5O3
• 平均质量: 353.37516
• 单一同位素质量: 353.14878949
• SMILES: c1(n(ncc1C)Cc1cc(ccc1)C)NC(=O)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(Nc1c(C)cnn1Cc1cccc(c1)C)Cn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C18H19N5O3/c1-12-4-3-5-14(8-12)10-23-18(13(2)9-19-23)20-16(25)11-22-17(26)7-6-15(24)21-22/h3-9H,10-11H2,1-2H3,(H,20,25)(H,21,24)
• InChIKey: OITLIQCELPWCKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)-N-{4-methyl-1-[(3-methylphenyl)methyl]-1H-pyrazol-5-yl}acetamide
• IUPAC传统名: 2-(3,6-dioxo-2H-pyridazin-1-yl)-N-{4-methyl-2-[(3-methylphenyl)methyl]pyrazol-3-yl}acetamide
• 别名: 2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)-N-[4-methyl-1-(3-methylbenzyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 10.191609
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.1904008
• LogD (pH = 7.4): 1.1898437
• Log P: 1.1904676
• 摩尔折射率: 108.7617 cm^3
• 极化性: 35.761185 Å^3
• 极化表面积: 96.33 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: 2
• Log P: 1.48
• LOG S: -3.04
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5