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

• ChemBase编号: 639677
• 分子式: C15H15N7O
• 平均质量: 309.3259
• 单一同位素质量: 309.13380814
• SMILES: c1(c2n(nc1)CCCC2)C(=O)Nc1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)Nc1ccccc1c1nnn[nH]1
• InChI: InChI=1S/C15H15N7O/c23-15(11-9-16-22-8-4-3-7-13(11)22)17-12-6-2-1-5-10(12)14-18-20-21-19-14/h1-2,5-6,9H,3-4,7-8H2,(H,17,23)(H,18,19,20,21)
• InChIKey: MWXULFXYDIELJJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.160529
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.29356372
• LogD (pH = 7.4): -0.13521464
• Log P: 1.4666703
• 摩尔折射率: 110.4002 cm^3
• 极化性: 31.59425 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 2.59
• LOG S: -3.67
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 3