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

• ChemBase编号: 376907
• 分子式: C16H13N7O
• 平均质量: 319.32072
• 单一同位素质量: 319.11815807
• SMILES: n12c(C(=O)NCc3cc(c4nnn[nH]4)ccc3)cccc1ccn2
• Canonical SMILES: O=C(c1cccc2n1ncc2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C16H13N7O/c24-16(14-6-2-5-13-7-8-18-23(13)14)17-10-11-3-1-4-12(9-11)15-19-21-22-20-15/h1-9H,10H2,(H,17,24)(H,19,20,21,22)
• InChIKey: KBYCBLHHAXUJFX-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}pyrazolo[1,5-a]pyridine-7-carboxamide
• IUPAC传统名: N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}pyrazolo[1,5-a]pyridine-7-carboxamide
• 别名: N-[3-(1H-tetrazol-5-yl)benzyl]pyrazolo[1,5-a]pyridine-7-carboxamide

理论计算性质

JChem

• Acid pKa: 4.291979
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4127838
• LogD (pH = 7.4): -0.09591774
• Log P: 1.5025337
• 摩尔折射率: 111.8053 cm^3
• 极化性: 33.557392 Å^3
• 极化表面积: 100.86 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: 1.83
• LOG S: -3.09
• 极化表面积: 100.86 Å^2
• 可自由旋转的化学键: 4