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

• ChemBase编号: 708779
• 分子式: C15H11N7O
• 平均质量: 305.29414
• 单一同位素质量: 305.10250801
• SMILES: c1(n2c(ccn2)ccc1)C(=O)Nc1c(c2nnn[nH]2)cccc1
• Canonical SMILES: O=C(c1cccc2n1ncc2)Nc1ccccc1c1[nH]nnn1
• InChI: InChI=1S/C15H11N7O/c23-15(13-7-3-4-10-8-9-16-22(10)13)17-12-6-2-1-5-11(12)14-18-20-21-19-14/h1-9H,(H,17,23)(H,18,19,20,21)
• InChIKey: ARTLCKRVYBIMPI-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]pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-[2-(1H-1,2,3,4-tetrazol-5-yl)phenyl]pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[2-(1H-tetrazol-5-yl)phenyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 4.160247
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.62231517
• LogD (pH = 7.4): 0.19373915
• Log P: 1.795629
• 摩尔折射率: 108.7511 cm^3
• 极化性: 31.906319 Å^3
• 极化表面积: 100.86 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: 2.62
• LOG S: -3.66
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 3