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

• ChemBase编号: 790556
• 分子式: C16H24N4O4
• 平均质量: 336.38616
• 单一同位素质量: 336.17975527
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC(=O)NCC1OCCC1)CC2
• Canonical SMILES: O=C(CN1CCn2c(C1)cc(n2)CCC(=O)O)NCC1CCCO1
• InChI: InChI=1S/C16H24N4O4/c21-15(17-9-14-2-1-7-24-14)11-19-5-6-20-13(10-19)8-12(18-20)3-4-16(22)23/h8,14H,1-7,9-11H2,(H,17,21)(H,22,23)
• InChIKey: LCLGBJLWTIYMRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[(oxolan-2-ylmethyl)carbamoyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[(oxolan-2-ylmethyl)carbamoyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-(5-{2-oxo-2-[(tetrahydro-2-furanylmethyl)amino]ethyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7893522
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.409851
• LogD (pH = 7.4): -3.8875508
• Log P: -1.9930443
• 摩尔折射率: 97.9556 cm^3
• 极化性: 33.563828 Å^3
• 极化表面积: 96.69 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: 6
• 质子供体: 2
• Log P: -0.98
• LOG S: -2.13
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 7