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

• ChemBase编号: 619953
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)N1Cc2n(nc(c2)CCC(=O)O)CC1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c23-18(24)7-6-14-10-15-12-21(8-9-22(15)20-14)19(25)17-11-16(17)13-4-2-1-3-5-13/h1-5,10,16-17H,6-9,11-12H2,(H,23,24)/t16-,17+/m0/s1
• InChIKey: MTHUNEZCYOLOEY-DLBZAZTESA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[(1R,2R)-2-phenylcyclopropanecarbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-(5-{[(1R*,2R*)-2-phenylcyclopropyl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.8453536
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.18799321
• LogD (pH = 7.4): -1.7683566
• Log P: 1.4747254
• 摩尔折射率: 103.2114 cm^3
• 极化性: 35.421715 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.75
• LOG S: -2.31
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5