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

• ChemBase编号: 772406
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc3c(cc1)CCC3)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H21N3O3/c23-18(24)7-6-16-11-17-12-21(8-9-22(17)20-16)19(25)15-5-4-13-2-1-3-14(13)10-15/h4-5,10-11H,1-3,6-9,12H2,(H,23,24)
• InChIKey: CRFSTRQIIKZWBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.832394
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.46061376
• LogD (pH = 7.4): -1.1133841
• Log P: 2.135966
• 摩尔折射率: 104.7203 cm^3
• 极化性: 35.05757 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: 0.71
• LOG S: -2.28
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4