2-{4-[benzyl(methyl)amino]-6-oxo-1,6-dihydropyridazin-1-yl}-N-(1-ethyl-1H-1,2,3-triazol-4-yl)acetamide

• ChemBase编号: 684176
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: n1(c(=O)cc(cn1)N(Cc1ccccc1)C)CC(=O)Nc1nnn(c1)CC
• Canonical SMILES: CCn1nnc(c1)NC(=O)Cn1ncc(cc1=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C18H21N7O2/c1-3-24-12-16(21-22-24)20-17(26)13-25-18(27)9-15(10-19-25)23(2)11-14-7-5-4-6-8-14/h4-10,12H,3,11,13H2,1-2H3,(H,20,26)
• InChIKey: IYDAGNXJLSYIFL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.77532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.237332
• LogD (pH = 7.4): 1.2371587
• Log P: 1.2373345
• 摩尔折射率: 115.8488 cm^3
• 极化性: 37.531906 Å^3
• 极化表面积: 95.72 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: -0.06
• LOG S: -3.14
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 7