N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyridine-7-carboxamide

• ChemBase编号: 843474
• 分子式: C17H14N6O2
• 平均质量: 334.33206
• 单一同位素质量: 334.11782372
• SMILES: n12c(C(=O)NCCc3nc(no3)c3ncccc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H14N6O2/c24-17(14-6-3-4-12-7-11-20-23(12)14)19-10-8-15-21-16(22-25-15)13-5-1-2-9-18-13/h1-7,9,11H,8,10H2,(H,19,24)
• InChIKey: ACEXDQQDRTVYBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)ethyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 14.684352
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9255648
• LogD (pH = 7.4): 1.9256191
• Log P: 1.9256198
• 摩尔折射率: 111.9678 cm^3
• 极化性: 34.579037 Å^3
• 极化表面积: 98.21 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: 1.2
• LOG S: -2.66
• 极化表面积: 98.21 Å^2
• 可自由旋转的化学键: 5