3-{5-[3-(5-methyl-1H-1,2,3,4-tetrazol-1-yl)propyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 729307
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CCCn1nnnc1C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCCn1nnnc1C
• InChI: InChI=1S/C14H21N7O2/c1-11-15-17-18-20(11)6-2-5-19-7-8-21-13(10-19)9-12(16-21)3-4-14(22)23/h9H,2-8,10H2,1H3,(H,22,23)
• InChIKey: HLVYZAYYFVZUTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7791858
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2968566
• LogD (pH = 7.4): -3.4551384
• Log P: -3.298126
• 摩尔折射率: 107.7691 cm^3
• 极化性: 31.377981 Å^3
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.19
• LOG S: -3.89
• 极化表面积: 101.96 Å^2
• 可自由旋转的化学键: 7