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

• ChemBase编号: 710731
• 分子式: C16H18N8O2
• 平均质量: 354.36652
• 单一同位素质量: 354.15527186
• SMILES: c1(n(nnn1)c1ccccc1)N1Cc2n(nc(c2)C(=O)NCCO)CC1
• Canonical SMILES: OCCNC(=O)c1nn2c(c1)CN(CC2)c1nnnn1c1ccccc1
• InChI: InChI=1S/C16H18N8O2/c25-9-6-17-15(26)14-10-13-11-22(7-8-23(13)19-14)16-18-20-21-24(16)12-4-2-1-3-5-12/h1-5,10,25H,6-9,11H2,(H,17,26)
• InChIKey: KHZKZSYVLISQSB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.018545
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.4738369
• LogD (pH = 7.4): 0.47383794
• Log P: 0.47383806
• 摩尔折射率: 108.2147 cm^3
• 极化性: 35.1235 Å^3
• 极化表面积: 113.99 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: 2
• Log P: 0.39
• LOG S: -2.12
• 极化表面积: 113.99 Å^2
• 可自由旋转的化学键: 5