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

• ChemBase编号: 737084
• 分子式: C15H14N8O
• 平均质量: 322.32466
• 单一同位素质量: 322.12905711
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCc1cc(c2nnn[nH]2)ccc1
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C15H14N8O/c1-22-5-6-23-15(22)12(9-17-23)14(24)16-8-10-3-2-4-11(7-10)13-18-20-21-19-13/h2-7,9H,8H2,1H3,(H,16,24)(H,18,19,20,21)
• InChIKey: UIIWHMSNQDJXTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.2918215
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.07494911
• LogD (pH = 7.4): -0.4337608
• Log P: 1.1646913
• 摩尔折射率: 110.6012 cm^3
• 极化性: 32.391052 Å^3
• 极化表面积: 105.79 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: 0.69
• LOG S: -2.13
• 极化表面积: 105.79 Å^2
• 可自由旋转的化学键: 4