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

• ChemBase编号: 330552
• 分子式: C18H24N8
• 平均质量: 352.43676
• 单一同位素质量: 352.21239281
• SMILES: n1(c(nnn1)NCc1nn2c(c1)CN(CC2)CC(C)C)c1ccccc1
• Canonical SMILES: CC(CN1CCn2c(C1)cc(n2)CNc1nnnn1c1ccccc1)C
• InChI: InChI=1S/C18H24N8/c1-14(2)12-24-8-9-25-17(13-24)10-15(21-25)11-19-18-20-22-23-26(18)16-6-4-3-5-7-16/h3-7,10,14H,8-9,11-13H2,1-2H3,(H,19,20,23)
• InChIKey: VZLRPVAAIVPZOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.004155
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.17204538
• LogD (pH = 7.4): 1.5962497
• Log P: 2.3356795
• 摩尔折射率: 115.8492 cm^3
• 极化性: 38.635765 Å^3
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.41
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 6