5-{3-[(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)methyl]phenyl}-1H-1,2,3,4-tetrazole

• ChemBase编号: 841827
• 分子式: C17H17N9
• 平均质量: 347.37718
• 单一同位素质量: 347.16069159
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2cc(c3nnn[nH]3)ccc2)ccn1
• Canonical SMILES: c1cc(Cn2ccnc2c2nn3c(c2)CNCC3)cc(c1)c1nnn[nH]1
• InChI: InChI=1S/C17H17N9/c1-2-12(8-13(3-1)16-20-23-24-21-16)11-25-6-5-19-17(25)15-9-14-10-18-4-7-26(14)22-15/h1-3,5-6,8-9,18H,4,7,10-11H2,(H,20,21,23,24)
• InChIKey: BNKVHKBFBIKWTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.6806135
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.5661027
• LogD (pH = 7.4): -0.47760585
• Log P: -0.53025085
• 摩尔折射率: 130.6738 cm^3
• 极化性: 37.155334 Å^3
• 极化表面积: 102.13 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: 6
• 质子供体: 2
• Log P: -0.41
• LOG S: -1.69
• 极化表面积: 102.13 Å^2
• 可自由旋转的化学键: 4