3-{5-[(3S)-3-hydroxy-3-phenylpropyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 594245
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CC[C@@H](c1ccccc1)O
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CC[C@@H](c1ccccc1)O
• InChI: InChI=1S/C18H23N3O3/c22-17(14-4-2-1-3-5-14)8-9-20-10-11-21-16(13-20)12-15(19-21)6-7-18(23)24/h1-5,12,17,22H,6-11,13H2,(H,23,24)/t17-/m0/s1
• InChIKey: ZVPCNKYNFTYCEW-KRWDZBQOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7754638
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.3843882
• LogD (pH = 7.4): -1.8890787
• Log P: -1.3873323
• 摩尔折射率: 102.3379 cm^3
• 极化性: 35.151333 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.77
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 7