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

• ChemBase编号: 418672
• 分子式: C14H17N3O4S2
• 平均质量: 355.43248
• 单一同位素质量: 355.06604804
• SMILES: S(=O)(=O)(c1sc(cc1)C)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)S(=O)(=O)c1ccc(s1)C
• InChI: InChI=1S/C14H17N3O4S2/c1-10-2-5-14(22-10)23(20,21)16-6-7-17-12(9-16)8-11(15-17)3-4-13(18)19/h2,5,8H,3-4,6-7,9H2,1H3,(H,18,19)
• InChIKey: WLVSEYWEYMFZKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3644826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.65686905
• LogD (pH = 7.4): -1.9384301
• Log P: 1.3244973
• 摩尔折射率: 96.2406 cm^3
• 极化性: 33.441486 Å^3
• 极化表面积: 92.5 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: 5
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.04
• 极化表面积: 92.5 Å^2
• 可自由旋转的化学键: 4