dimethyl({5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine

• ChemBase编号: 651354
• 分子式: C17H20N8O
• 平均质量: 352.3937
• 单一同位素质量: 352.1760073
• SMILES: c12n(nc(c1)CN(C)C)CCN(C(=O)c1c(c3nnn[nH]3)cccc1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)c1ccccc1c1nnn[nH]1)C
• InChI: InChI=1S/C17H20N8O/c1-23(2)10-12-9-13-11-24(7-8-25(13)20-12)17(26)15-6-4-3-5-14(15)16-18-21-22-19-16/h3-6,9H,7-8,10-11H2,1-2H3,(H,18,19,21,22)
• InChIKey: KWKBPVSITVTILA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: dimethyl({5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• IUPAC传统名: dimethyl({5-[2-(1H-1,2,3,4-tetrazol-5-yl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)amine
• 别名: N,N-dimethyl-1-{5-[2-(1H-tetrazol-5-yl)benzoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}methanamine

理论计算性质

JChem

• Acid pKa: 4.132704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5045019
• LogD (pH = 7.4): -1.2387699
• Log P: -1.4697602
• 摩尔折射率: 121.737 cm^3
• 极化性: 36.761574 Å^3
• 极化表面积: 95.83 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: -1.4
• LOG S: -1.88
• 极化表面积: 95.83 Å^2
• 可自由旋转的化学键: 4