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

• ChemBase编号: 596177
• 分子式: C11H14N8OS
• 平均质量: 306.34686
• 单一同位素质量: 306.10112811
• SMILES: c1(c2n(nc1)ccn2C)C(=O)NCCSc1n(nnn1)C
• Canonical SMILES: O=C(c1cnn2c1n(C)cc2)NCCSc1nnnn1C
• InChI: InChI=1S/C11H14N8OS/c1-17-4-5-19-10(17)8(7-13-19)9(20)12-3-6-21-11-14-15-16-18(11)2/h4-5,7H,3,6H2,1-2H3,(H,12,20)
• InChIKey: VENKMDWEWOBKRV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.246595
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3936263
• LogD (pH = 7.4): 0.393626
• Log P: 0.39362657
• 摩尔折射率: 102.6274 cm^3
• 极化性: 28.902277 Å^3
• 极化表面积: 94.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.15
• LOG S: -2.87
• 极化表面积: 94.93 Å^2
• 可自由旋转的化学键: 5