1-({5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)azepane

• ChemBase编号: 549924
• 分子式: C18H24N10O
• 平均质量: 396.44956
• 单一同位素质量: 396.21345544
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1Cc2n(nc(c2)CN2CCCCCC2)CC1
• Canonical SMILES: O=C(c1c[nH]nc1n1cnnn1)N1CCn2c(C1)cc(n2)CN1CCCCCC1
• InChI: InChI=1S/C18H24N10O/c29-18(16-10-19-21-17(16)28-13-20-23-24-28)26-7-8-27-15(12-26)9-14(22-27)11-25-5-3-1-2-4-6-25/h9-10,13H,1-8,11-12H2,(H,19,21)
• InChIKey: GJVZFZVXDWPUOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({5-[3-(1H-1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)azepane
• IUPAC传统名: 1-({5-[3-(1,2,3,4-tetrazol-1-yl)-1H-pyrazole-4-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)azepane
• 别名: 2-(1-azepanylmethyl)-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: 12.954498
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.9358339
• LogD (pH = 7.4): -0.18732497
• Log P: 0.4259169
• 摩尔折射率: 122.0536 cm^3
• 极化性: 39.606274 Å^3
• 极化表面积: 113.65 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: 7
• 质子供体: 1
• Log P: -1.54
• LOG S: -2.08
• 极化表面积: 113.65 Å^2
• 可自由旋转的化学键: 4