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

• ChemBase编号: 699332
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCC(=O)NC1CCCC1
• Canonical SMILES: O=C(NC1CCCC1)CCC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C18H26N4O4/c23-16(19-13-3-1-2-4-13)6-7-17(24)21-9-10-22-15(12-21)11-14(20-22)5-8-18(25)26/h11,13H,1-10,12H2,(H,19,23)(H,25,26)
• InChIKey: WLMYWMNQBRFKGR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.792315
• LogD (pH = 7.4): -3.372678
• Log P: -0.12959586
• 摩尔折射率: 105.194 cm^3
• 极化性: 36.316563 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: -0.58
• LOG S: -2.66
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 7