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

• ChemBase编号: 655368
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: n1(nc(cc1C)C)c1c(CN2Cc3n(nc(c3)CCC(=O)O)CC2)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccccc1n1nc(cc1C)C
• InChI: InChI=1S/C21H25N5O2/c1-15-11-16(2)26(22-15)20-6-4-3-5-17(20)13-24-9-10-25-19(14-24)12-18(23-25)7-8-21(27)28/h3-6,11-12H,7-10,13-14H2,1-2H3,(H,27,28)
• InChIKey: CXLMROPEPFTEBL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8472698
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4031445
• LogD (pH = 7.4): -0.8933614
• Log P: -0.40982088
• 摩尔折射率: 119.6129 cm^3
• 极化性: 41.44211 Å^3
• 极化表面积: 76.18 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: 1.65
• LOG S: -5.45
• 极化表面积: 76.18 Å^2
• 可自由旋转的化学键: 6