3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide

• ChemBase编号: 698075
• 分子式: C19H17N5O2
• 平均质量: 347.37058
• 单一同位素质量: 347.13822481
• SMILES: n1c(noc1CCC(=O)NCc1c2n(nc1)cccc2)c1ccccc1
• Canonical SMILES: O=C(NCc1cnn2c1cccc2)CCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2/c25-17(20-12-15-13-21-24-11-5-4-8-16(15)24)9-10-18-22-19(23-26-18)14-6-2-1-3-7-14/h1-8,11,13H,9-10,12H2,(H,20,25)
• InChIKey: ZHGWSCIOXJGGQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• IUPAC传统名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-{pyrazolo[1,5-a]pyridin-3-ylmethyl}propanamide
• 别名: 3-(3-phenyl-1,2,4-oxadiazol-5-yl)-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.912063
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.973077
• LogD (pH = 7.4): 2.9731333
• Log P: 2.973134
• 摩尔折射率: 118.6706 cm^3
• 极化性: 37.49818 Å^3
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.57
• LOG S: -3.93
• 极化表面积: 85.32 Å^2
• 可自由旋转的化学键: 6