4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine

• ChemBase编号: 332327
• 分子式: C21H19N5O2
• 平均质量: 373.40786
• 单一同位素质量: 373.15387487
• SMILES: c1(c2n(nc1)cccc2)C(=O)N1CCC(c2nc(no2)c2ccccc2)CC1
• Canonical SMILES: O=C(c1cnn2c1cccc2)N1CCC(CC1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O2/c27-21(17-14-22-26-11-5-4-8-18(17)26)25-12-9-16(10-13-25)20-23-19(24-28-20)15-6-2-1-3-7-15/h1-8,11,14,16H,9-10,12-13H2
• InChIKey: AJODMSDXCPJAOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• IUPAC传统名: 4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-{pyrazolo[1,5-a]pyridine-3-carbonyl}piperidine
• 别名: 3-{[4-(3-phenyl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]carbonyl}pyrazolo[1,5-a]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.475264
• LogD (pH = 7.4): 3.4752746
• Log P: 3.4752746
• 摩尔折射率: 127.1138 cm^3
• 极化性: 40.247524 Å^3
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.45
• LOG S: -4.01
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3