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

• ChemBase编号: 735865
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1sc(cc1)C1OCCC1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H23N3O3S/c22-18(23)6-3-13-10-14-11-20(7-8-21(14)19-13)12-15-4-5-17(25-15)16-2-1-9-24-16/h4-5,10,16H,1-3,6-9,11-12H2,(H,22,23)
• InChIKey: AIGQQUHMWLTCRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.690639
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18736836
• LogD (pH = 7.4): -1.0940057
• Log P: -0.1426098
• 摩尔折射率: 106.9623 cm^3
• 极化性: 36.871853 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.47
• LOG S: -4.31
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6