N-(4-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phenyl)cyclopropanecarboxamide

• ChemBase编号: 698076
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c1(nc(on1)Cc1ccc(NC(=O)C2CC2)cc1)c1nnccc1
• Canonical SMILES: O=C(C1CC1)Nc1ccc(cc1)Cc1onc(n1)c1cccnn1
• InChI: InChI=1S/C17H15N5O2/c23-17(12-5-6-12)19-13-7-3-11(4-8-13)10-15-20-16(22-24-15)14-2-1-9-18-21-14/h1-4,7-9,12H,5-6,10H2,(H,19,23)
• InChIKey: KNNUKDUKWAAUBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phenyl)cyclopropanecarboxamide
• IUPAC传统名: N-(4-{[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]methyl}phenyl)cyclopropanecarboxamide
• 别名: N-(4-{[3-(3-pyridazinyl)-1,2,4-oxadiazol-5-yl]methyl}phenyl)cyclopropanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.98498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.226131
• LogD (pH = 7.4): 2.2261324
• Log P: 2.2261326
• 摩尔折射率: 100.8444 cm^3
• 极化性: 33.152893 Å^3
• 极化表面积: 93.8 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: 6
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.6
• 极化表面积: 93.8 Å^2
• 可自由旋转的化学键: 5