2-{5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 586539
• 分子式: C18H20N6O2
• 平均质量: 352.3904
• 单一同位素质量: 352.16477391
• SMILES: c1(nc(nn1Cc1ccc(cc1)C)CC(=O)N)Cn1nc(ccc1=O)C
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1ccc(cc1)C)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C18H20N6O2/c1-12-3-6-14(7-4-12)10-23-17(20-16(22-23)9-15(19)25)11-24-18(26)8-5-13(2)21-24/h3-8H,9-11H2,1-2H3,(H2,19,25)
• InChIKey: PJLRASBFFDXSTM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[(3-methyl-6-oxo-1,6-dihydropyridazin-1-yl)methyl]-1-[(4-methylphenyl)methyl]-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{5-[(3-methyl-6-oxopyridazin-1-yl)methyl]-1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl}acetamide
• 别名: 2-{1-(4-methylbenzyl)-5-[(3-methyl-6-oxopyridazin-1(6H)-yl)methyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.521382
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4242895
• LogD (pH = 7.4): 1.4243884
• Log P: 1.4243897
• 摩尔折射率: 109.7957 cm^3
• 极化性: 36.30431 Å^3
• 极化表面积: 106.47 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: 1
• Log P: -0.46
• LOG S: -2.69
• 极化表面积: 108.69 Å^2
• 可自由旋转的化学键: 6