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

• ChemBase编号: 678099
• 分子式: C16H17N7O
• 平均质量: 323.35248
• 单一同位素质量: 323.1494582
• SMILES: c1(c2n(nc1)CCCC2)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(c1cnn2c1CCCC2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H17N7O/c24-16(13-10-18-23-7-2-1-6-14(13)23)17-9-11-4-3-5-12(8-11)15-19-21-22-20-15/h3-5,8,10H,1-2,6-7,9H2,(H,17,24)(H,19,20,21,22)
• InChIKey: PTERHQLWYFXTTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.291931
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.08382482
• LogD (pH = 7.4): -0.4248768
• Log P: 1.1735749
• 摩尔折射率: 113.4544 cm^3
• 极化性: 33.24391 Å^3
• 极化表面积: 101.38 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: 2
• Log P: 1.8
• LOG S: -3.1
• 极化表面积: 101.38 Å^2
• 可自由旋转的化学键: 4