2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase编号: 433601
• 分子式: C14H18ClN5O2
• 平均质量: 323.77802
• 单一同位素质量: 323.11490252
• SMILES: n1(c(NC(=O)Cn2nc(ccc2=O)Cl)ccn1)C(C(C)C)C
• Canonical SMILES: O=C(Nc1ccnn1C(C(C)C)C)Cn1nc(Cl)ccc1=O
• InChI: InChI=1S/C14H18ClN5O2/c1-9(2)10(3)20-12(6-7-16-20)17-13(21)8-19-14(22)5-4-11(15)18-19/h4-7,9-10H,8H2,1-3H3,(H,17,21)
• InChIKey: QQPJZXDFEPKVAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chloro-6-oxo-1,6-dihydropyridazin-1-yl)-N-[1-(3-methylbutan-2-yl)-1H-pyrazol-5-yl]acetamide
• IUPAC传统名: 2-(3-chloro-6-oxopyridazin-1-yl)-N-[2-(3-methylbutan-2-yl)pyrazol-3-yl]acetamide
• 别名: 2-(3-chloro-6-oxopyridazin-1(6H)-yl)-N-[1-(1,2-dimethylpropyl)-1H-pyrazol-5-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.538934
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.452891
• LogD (pH = 7.4): 1.4529314
• Log P: 1.4529637
• 摩尔折射率: 96.3231 cm^3
• 极化性: 31.419617 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 0.17
• LOG S: -3.01
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 5