N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

• ChemBase编号: 735630
• 分子式: C17H16N4O3
• 平均质量: 324.33394
• 单一同位素质量: 324.12224039
• SMILES: n1([nH]c(=O)ccc1=O)CCNC(=O)c1[nH]c(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc([nH]1)c1ccccc1)NCCn1[nH]c(=O)ccc1=O
• InChI: InChI=1S/C17H16N4O3/c22-15-8-9-16(23)21(20-15)11-10-18-17(24)14-7-6-13(19-14)12-4-2-1-3-5-12/h1-9,19H,10-11H2,(H,18,24)(H,20,22)
• InChIKey: SCEXTKUMTNGLIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,6-dioxo-1,2,3,6-tetrahydropyridazin-1-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• IUPAC传统名: N-[2-(3,6-dioxo-2H-pyridazin-1-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide
• 别名: N-[2-(3,6-dioxo-3,6-dihydropyridazin-1(2H)-yl)ethyl]-5-phenyl-1H-pyrrole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 10.523839
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 0.4528607
• LogD (pH = 7.4): 0.45257527
• Log P: 0.4528644
• 摩尔折射率: 89.2622 cm^3
• 极化性: 34.30931 Å^3
• 极化表面积: 94.3 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: 3
• 质子供体: 3
• Log P: 1.15
• LOG S: -2.55
• 极化表面积: 99.75 Å^2
• 可自由旋转的化学键: 5