N-phenyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase编号: 751455
• 分子式: C17H18N8O2
• 平均质量: 366.37722
• 单一同位素质量: 366.15527186
• SMILES: c1(nn2c(c1)CN(C(=O)CCn1nnnc1)CC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)C(=O)Nc1ccccc1)CCn1cnnn1
• InChI: InChI=1S/C17H18N8O2/c26-16(6-7-24-12-18-21-22-24)23-8-9-25-14(11-23)10-15(20-25)17(27)19-13-4-2-1-3-5-13/h1-5,10,12H,6-9,11H2,(H,19,27)
• InChIKey: YPKMXTSSKJYWRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-phenyl-5-[3-(1H-1,2,3,4-tetrazol-1-yl)propanoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: N-phenyl-5-[3-(1,2,3,4-tetrazol-1-yl)propanoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: N-phenyl-5-[3-(1H-tetrazol-1-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.5484085
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.086661115
• LogD (pH = 7.4): 0.08665881
• Log P: 0.086661756
• 摩尔折射率: 122.5202 cm^3
• 极化性: 36.028336 Å^3
• 极化表面积: 110.83 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: 6
• 质子供体: 1
• Log P: 0.23
• LOG S: -3.38
• 极化表面积: 110.83 Å^2
• 可自由旋转的化学键: 5