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

• ChemBase编号: 476444
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)C1Cc3c(CC1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)C1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N3O3/c24-19(25)8-7-17-12-18-13-22(9-10-23(18)21-17)20(26)16-6-5-14-3-1-2-4-15(14)11-16/h1-4,12,16H,5-11,13H2,(H,24,25)
• InChIKey: RTVBCBFDMSKEPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453586
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.48297718
• LogD (pH = 7.4): -1.0973859
• Log P: 2.1456964
• 摩尔折射率: 108.305 cm^3
• 极化性: 37.2561 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: 1.71
• LOG S: -3.24
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4