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

• ChemBase编号: 619666
• 分子式: C15H22N6O2
• 平均质量: 318.37418
• 单一同位素质量: 318.18042397
• SMILES: n1(c(=O)cc(cn1)N(C)C)CC(=O)N(CCn1nccc1)CC
• Canonical SMILES: CCN(C(=O)Cn1ncc(cc1=O)N(C)C)CCn1cccn1
• InChI: InChI=1S/C15H22N6O2/c1-4-19(8-9-20-7-5-6-16-20)15(23)12-21-14(22)10-13(11-17-21)18(2)3/h5-7,10-11H,4,8-9,12H2,1-3H3
• InChIKey: ANIWOQLEMZCDLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.602699
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.6930246
• LogD (pH = 7.4): -0.69289356
• Log P: -0.6928919
• 摩尔折射率: 99.993 cm^3
• 极化性: 32.591484 Å^3
• 极化表面积: 74.04 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: 4
• 质子供体: 0
• Log P: -0.44
• LOG S: -2.46
• 极化表面积: 76.26 Å^2
• 可自由旋转的化学键: 7