N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide

• ChemBase编号: 418570
• 分子式: C13H16ClN5O3
• 平均质量: 325.75084
• 单一同位素质量: 325.09416708
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)Cn1[nH]c(=O)ccc1=O
• Canonical SMILES: O=C(Cn1[nH]c(=O)ccc1=O)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C13H16ClN5O3/c1-8-13(14)9(2)18(16-8)6-5-15-11(21)7-19-12(22)4-3-10(20)17-19/h3-4H,5-7H2,1-2H3,(H,15,21)(H,17,20)
• InChIKey: KXXFQCSEYITNCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)acetamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(3,6-dioxo-2H-pyridazin-1-yl)acetamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.718664
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.93156725
• LogD (pH = 7.4): -0.9328598
• Log P: -0.93101066
• 摩尔折射率: 91.89 cm^3
• 极化性: 30.13373 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: -0.15
• LOG S: -2.76
• 极化表面积: 101.78 Å^2
• 可自由旋转的化学键: 5