N-[2-hydroxy-5-(1H-1,2,3,4-tetrazol-5-yl)phenyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase编号: 520026
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: n12nc(cc1CNCC2)CCC(=O)Nc1cc(c2nnn[nH]2)ccc1O
• Canonical SMILES: O=C(Nc1cc(ccc1O)c1nnn[nH]1)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H18N8O2/c25-14-3-1-10(16-19-22-23-20-16)7-13(14)18-15(26)4-2-11-8-12-9-17-5-6-24(12)21-11/h1,3,7-8,17,25H,2,4-6,9H2,(H,18,26)(H,19,20,22,23)
• InChIKey: CDAHSLCNVMOEAI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.315666
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -1.6926379
• LogD (pH = 7.4): -1.6553351
• Log P: -1.673437
• 摩尔折射率: 119.2231 cm^3
• 极化性: 35.677593 Å^3
• 极化表面积: 133.64 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: 7
• 质子供体: 4
• Log P: 0.15
• LOG S: -3.22
• 极化表面积: 133.64 Å^2
• 可自由旋转的化学键: 5