N-[3-(aminomethyl)-5-[3-(pyridazin-3-yl)-1,2,4-oxadiazol-5-yl]phenyl]pyridine-2-carboxamide

• ChemBase编号: 699156
• 分子式: C19H15N7O2
• 平均质量: 373.3681
• 单一同位素质量: 373.12872276
• SMILES: n1c(noc1c1cc(NC(=O)c2ncccc2)cc(c1)CN)c1nnccc1
• Canonical SMILES: NCc1cc(NC(=O)c2ccccn2)cc(c1)c1onc(n1)c1cccnn1
• InChI: InChI=1S/C19H15N7O2/c20-11-12-8-13(19-24-17(26-28-19)15-5-3-7-22-25-15)10-14(9-12)23-18(27)16-4-1-2-6-21-16/h1-10H,11,20H2,(H,23,27)
• InChIKey: CUOHEJQVVWQVTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.60733
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.4236395
• LogD (pH = 7.4): 0.07856683
• Log P: 1.5632575
• 摩尔折射率: 125.9992 cm^3
• 极化性: 39.314312 Å^3
• 极化表面积: 132.71 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: 8
• 质子供体: 2
• Log P: 0.64
• LOG S: -2.47
• 极化表面积: 132.71 Å^2
• 可自由旋转的化学键: 5