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

• ChemBase编号: 524170
• 分子式: C13H17N5O
• 平均质量: 259.30698
• 单一同位素质量: 259.14331019
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCCc1nc[nH]c1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCCc1c[nH]cn1
• InChI: InChI=1S/C13H17N5O/c19-13(15-5-4-10-7-14-9-16-10)11-8-17-18-6-2-1-3-12(11)18/h7-9H,1-6H2,(H,14,16)(H,15,19)
• InChIKey: KDPQUYPRGPNUGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.007205
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.69610745
• LogD (pH = 7.4): 0.041002326
• Log P: 0.093029454
• 摩尔折射率: 83.2242 cm^3
• 极化性: 26.575724 Å^3
• 极化表面积: 75.6 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: 3
• 质子供体: 2
• Log P: -0.07
• LOG S: -2.34
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4