3-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 721165
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCCn1nc(ccc1=O)c1ccccc1)C
• InChI: InChI=1S/C20H23N5O2/c1-3-12-24-14-17(15(2)22-24)20(27)21-11-13-25-19(26)10-9-18(23-25)16-7-5-4-6-8-16/h4-10,14H,3,11-13H2,1-2H3,(H,21,27)
• InChIKey: IZGHZXQYGUISKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1-propylpyrazole-4-carboxamide
• 别名: 3-methyl-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.478891
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8980207
• LogD (pH = 7.4): 1.8981544
• Log P: 1.8981564
• 摩尔折射率: 116.4317 cm^3
• 极化性: 38.786755 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 1.59
• LOG S: -3.22
• 极化表面积: 81.81 Å^2
• 可自由旋转的化学键: 7