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

• ChemBase编号: 784746
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C1Cc3c(C1)cccc3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C18H21N3O2/c22-18(23)6-5-15-11-17-12-20(7-8-21(17)19-15)16-9-13-3-1-2-4-14(13)10-16/h1-4,11,16H,5-10,12H2,(H,22,23)
• InChIKey: KKIDVUVTKZWUCK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6643481
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.53499913
• LogD (pH = 7.4): -0.7913228
• Log P: -0.5426591
• 摩尔折射率: 99.2448 cm^3
• 极化性: 33.644 Å^3
• 极化表面积: 58.36 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: 1.67
• LOG S: -4.97
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 4