N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide

• ChemBase编号: 628669
• 分子式: C16H19N7O2
• 平均质量: 341.36776
• 单一同位素质量: 341.16002288
• SMILES: n1nc2c(n1CCNC(=O)Cn1c(=O)cc(cn1)N(C)C)cccc2
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCCn1nnc2c1cccc2
• InChI: InChI=1S/C16H19N7O2/c1-21(2)12-9-16(25)23(18-10-12)11-15(24)17-7-8-22-14-6-4-3-5-13(14)19-20-22/h3-6,9-10H,7-8,11H2,1-2H3,(H,17,24)
• InChIKey: NOUUYQYYRMIVAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]acetamide
• IUPAC传统名: N-[2-(1,2,3-benzotriazol-1-yl)ethyl]-2-[4-(dimethylamino)-6-oxopyridazin-1-yl]acetamide
• 别名: N-[2-(1H-1,2,3-benzotriazol-1-yl)ethyl]-2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.100605
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.24952777
• LogD (pH = 7.4): -0.2495236
• Log P: -0.24952354
• 摩尔折射率: 104.6604 cm^3
• 极化性: 35.512753 Å^3
• 极化表面积: 95.72 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: -0.85
• LOG S: -2.28
• 极化表面积: 97.94 Å^2
• 可自由旋转的化学键: 6