N-[2-(3-methoxyphenyl)ethyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyridine-3-carboxamide

• ChemBase编号: 852588
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)c1cnn2c1CCCC2
• InChI: InChI=1S/C17H21N3O2/c1-22-14-6-4-5-13(11-14)8-9-18-17(21)15-12-19-20-10-3-2-7-16(15)20/h4-6,11-12H,2-3,7-10H2,1H3,(H,18,21)
• InChIKey: SUXZOMOPFNMVMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.715805
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0239663
• LogD (pH = 7.4): 2.0240042
• Log P: 2.0240047
• 摩尔折射率: 97.3104 cm^3
• 极化性: 32.249653 Å^3
• 极化表面积: 56.15 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: 3
• 质子供体: 1
• Log P: 2.22
• LOG S: -3.28
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5