3-(5-methylthiophen-2-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 589212
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(cc(n[nH]1)c1sc(cc1)C)C(=O)NCCn1c(=O)c2c(cn1)cccc2
• Canonical SMILES: Cc1ccc(s1)c1n[nH]c(c1)C(=O)NCCn1ncc2c(c1=O)cccc2
• InChI: InChI=1S/C19H17N5O2S/c1-12-6-7-17(27-12)15-10-16(23-22-15)18(25)20-8-9-24-19(26)14-5-3-2-4-13(14)11-21-24/h2-7,10-11H,8-9H2,1H3,(H,20,25)(H,22,23)
• InChIKey: CFKUKTWGFGTQOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-methylthiophen-2-yl)-N-[2-(1-oxo-1,2-dihydrophthalazin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: 5-(5-methylthiophen-2-yl)-N-[2-(1-oxophthalazin-2-yl)ethyl]-2H-pyrazole-3-carboxamide
• 别名: 3-(5-methyl-2-thienyl)-N-[2-(1-oxo-2(1H)-phthalazinyl)ethyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 8.993573
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.769731
• LogD (pH = 7.4): 2.7592096
• Log P: 2.769872
• 摩尔折射率: 105.4136 cm^3
• 极化性: 39.303894 Å^3
• 极化表面积: 90.45 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: 1.33
• LOG S: -3.1
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5