N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 765080
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N(Cc2nc(no2)c2ccccc2)C)c2n(nc1)CCCC2
• Canonical SMILES: CN(C(=O)c1cnn2c1CCCC2)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-22(18(24)14-11-19-23-10-6-5-9-15(14)23)12-16-20-17(21-25-16)13-7-3-2-4-8-13/h2-4,7-8,11H,5-6,9-10,12H2,1H3
• InChIKey: IGSTUITVSSTNFP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• IUPAC传统名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide
• 别名: N-methyl-N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2347918
• LogD (pH = 7.4): 2.2348292
• Log P: 2.2348297
• 摩尔折射率: 116.3431 cm^3
• 极化性: 35.132214 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.07
• LOG S: -3.43
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 4