3-{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}propanoic acid

• ChemBase编号: 688218
• 分子式: C14H15N9O3
• 平均质量: 357.3274
• 单一同位素质量: 357.12978539
• SMILES: c1(c(n2nnnc2)n[nH]c1)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1c[nH]nc1n1cnnn1
• InChI: InChI=1S/C14H15N9O3/c24-12(25)2-1-9-5-10-7-21(3-4-22(10)18-9)14(26)11-6-15-17-13(11)23-8-16-19-20-23/h5-6,8H,1-4,7H2,(H,15,17)(H,24,25)
• InChIKey: KIOFYCBYSFMXHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): -4.243605
• Log P: -0.9356536
• 摩尔折射率: 102.7749 cm^3
• 极化性: 32.14759 Å^3
• 极化表面积: 147.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.7011397
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): -2.7405362

Provided by Chembridge

• Log P: -3.02
• LOG S: -0.54
• 极化表面积: 147.71 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 8
• 质子供体: 2