2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide

• ChemBase编号: 436791
• 分子式: C18H15N5O2S
• 平均质量: 365.409
• 单一同位素质量: 365.09464575
• SMILES: n1(c(=O)c2c(cn1)cccc2)CC(=O)NCc1c(n[nH]c1)c1sccc1
• Canonical SMILES: O=C(Cn1ncc2c(c1=O)cccc2)NCc1c[nH]nc1c1cccs1
• InChI: InChI=1S/C18H15N5O2S/c24-16(11-23-18(25)14-5-2-1-4-12(14)10-21-23)19-8-13-9-20-22-17(13)15-6-3-7-26-15/h1-7,9-10H,8,11H2,(H,19,24)(H,20,22)
• InChIKey: UUJPGMUKEAUYFR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-oxo-1,2-dihydrophthalazin-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• IUPAC传统名: 2-(1-oxophthalazin-2-yl)-N-{[3-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}acetamide
• 别名: 2-(1-oxo-2(1H)-phthalazinyl)-N-{[3-(2-thienyl)-1H-pyrazol-4-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.827789
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9471385
• LogD (pH = 7.4): 1.9471622
• Log P: 1.9471626
• 摩尔折射率: 99.8318 cm^3
• 极化性: 37.748714 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: 1.21
• LOG S: -2.9
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5