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

• ChemBase编号: 667406
• 分子式: C19H23N3O3S
• 平均质量: 373.46922
• 单一同位素质量: 373.14601261
• SMILES: C1(C(C1)(C)C)(C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1)c1sccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1(CC1(C)C)c1cccs1
• InChI: InChI=1S/C19H23N3O3S/c1-18(2)12-19(18,15-4-3-9-26-15)17(25)21-7-8-22-14(11-21)10-13(20-22)5-6-16(23)24/h3-4,9-10H,5-8,11-12H2,1-2H3,(H,23,24)
• InChIKey: WBRZHQNKSJFJQG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.845349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.58095
• LogD (pH = 7.4): -0.99941367
• Log P: 2.243668
• 摩尔折射率: 109.0774 cm^3
• 极化性: 37.794846 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.6
• LOG S: -3.29
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5