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

• ChemBase编号: 721914
• 分子式: C17H19F2N3O3
• 平均质量: 351.3478664
• 单一同位素质量: 351.13944792
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(cc1)OC(F)F
• InChI: InChI=1S/C17H19F2N3O3/c18-17(19)25-15-4-1-12(2-5-15)10-21-7-8-22-14(11-21)9-13(20-22)3-6-16(23)24/h1-2,4-5,9,17H,3,6-8,10-11H2,(H,23,24)
• InChIKey: NUGCMHFRHTUWDJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8154676
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.09508777
• LogD (pH = 7.4): -0.47209403
• Log P: -0.10436098
• 摩尔折射率: 97.9821 cm^3
• 极化性: 32.90853 Å^3
• 极化表面积: 67.59 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: 1
• Log P: 0.92
• LOG S: -4.62
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7