N-(4-{1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 714376
• 分子式: C16H16N6O3
• 平均质量: 340.33664
• 单一同位素质量: 340.1283884
• SMILES: n1nn(cc1c1ccc(NC(=O)C)cc1)CCn1[nH]c(=O)ccc1=O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nnn(c1)CCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C16H16N6O3/c1-11(23)17-13-4-2-12(3-5-13)14-10-21(20-18-14)8-9-22-16(25)7-6-15(24)19-22/h2-7,10H,8-9H2,1H3,(H,17,23)(H,19,24)
• InChIKey: LCHBTALKPKJDTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 10.450611
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.12920135
• LogD (pH = 7.4): 0.12886432
• Log P: 0.12920661
• 摩尔折射率: 102.5247 cm^3
• 极化性: 34.617924 Å^3
• 极化表面积: 109.22 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: 5
• 质子供体: 2
• Log P: -0.52
• LOG S: -2.55
• 极化表面积: 114.67 Å^2
• 可自由旋转的化学键: 5