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

• ChemBase编号: 602877
• 分子式: C15H21N5O4S
• 平均质量: 367.42334
• 单一同位素质量: 367.13142518
• SMILES: S(=O)(=O)(c1c(nn(c1)CC)C)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: CCn1nc(c(c1)S(=O)(=O)N1CCn2c(C1)cc(n2)CCC(=O)O)C
• InChI: InChI=1S/C15H21N5O4S/c1-3-18-10-14(11(2)16-18)25(23,24)19-6-7-20-13(9-19)8-12(17-20)4-5-15(21)22/h8,10H,3-7,9H2,1-2H3,(H,21,22)
• InChIKey: YVBQGMJFBANNCW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3671596
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.335607
• LogD (pH = 7.4): -3.6152856
• Log P: -0.3895042
• 摩尔折射率: 113.1621 cm^3
• 极化性: 35.17061 Å^3
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.83
• 极化表面积: 110.32 Å^2
• 可自由旋转的化学键: 5