3-[5-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 579053
• 分子式: C18H19N3O3S
• 平均质量: 357.42676
• 单一同位素质量: 357.11471248
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1Sc3c(C1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1Cc2c(S1)cccc2
• InChI: InChI=1S/C18H19N3O3S/c22-17(23)6-5-13-10-14-11-20(7-8-21(14)19-13)18(24)16-9-12-3-1-2-4-15(12)25-16/h1-4,10,16H,5-9,11H2,(H,22,23)
• InChIKey: RHXIUSPRFXAGLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• IUPAC传统名: 3-[5-(2,3-dihydro-1-benzothiophene-2-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid
• 别名: 3-[5-(2,3-dihydro-1-benzothien-2-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8453484
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.1453101
• LogD (pH = 7.4): -1.7256733
• Log P: 1.517409
• 摩尔折射率: 106.6289 cm^3
• 极化性: 36.63588 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.07
• LOG S: -2.72
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4