1-(4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole

• ChemBase编号: 441470
• 分子式: C18H17N9O
• 平均质量: 375.38728
• 单一同位素质量: 375.15560621
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C18H17N9O/c28-18(16-10-19-21-17(16)27-12-20-23-24-27)25-6-7-26-15(11-25)9-14(22-26)8-13-4-2-1-3-5-13/h1-5,9-10,12H,6-8,11H2,(H,19,21)
• InChIKey: AZNINUFSFDYQCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrazol-3-yl)-1H-1,2,3,4-tetrazole
• IUPAC传统名: 1-(4-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1H-pyrazol-3-yl)-1,2,3,4-tetrazole
• 别名: 2-benzyl-5-{[3-(1H-tetrazol-1-yl)-1H-pyrazol-4-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

理论计算性质

JChem

• Acid pKa: 12.954494
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0735242
• LogD (pH = 7.4): 1.0738184
• Log P: 1.0738235
• 摩尔折射率: 116.6035 cm^3
• 极化性: 37.255592 Å^3
• 极化表面积: 110.41 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: -0.65
• LOG S: -2.69
• 极化表面积: 110.41 Å^2
• 可自由旋转的化学键: 4