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

• ChemBase编号: 763305
• 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(Cc2n(nnn2)c2ccccc2)ccn1
• Canonical SMILES: c1ccc(cc1)n1nnnc1Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H17N9/c1-2-4-13(5-3-1)26-16(20-22-23-26)12-24-8-7-19-17(24)15-10-14-11-18-6-9-25(14)21-15/h1-5,7-8,10,18H,6,9,11-12H2
• InChIKey: SSJKBIXXZWTUPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3122206
• LogD (pH = 7.4): 0.49075934
• Log P: 1.0588214
• 摩尔折射率: 119.5735 cm^3
• 极化性: 37.151028 Å^3
• 极化表面积: 91.27 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: 1
• Log P: -0.28
• LOG S: -1.8
• 极化表面积: 91.27 Å^2
• 可自由旋转的化学键: 4