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

• ChemBase编号: 595017
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CCCn1nc(cc1C)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CCCn1nc(cc1C)C
• InChI: InChI=1S/C18H25N5O3/c1-13-10-14(2)22(19-13)7-3-4-17(24)21-8-9-23-16(12-21)11-15(20-23)5-6-18(25)26/h10-11H,3-9,12H2,1-2H3,(H,25,26)
• InChIKey: UNXKLJQMVGUUHH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.9657354
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.4326098
• LogD (pH = 7.4): -3.0099626
• Log P: -0.24451084
• 摩尔折射率: 118.7665 cm^3
• 极化性: 36.526875 Å^3
• 极化表面积: 93.25 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: 0.28
• LOG S: -3.37
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 7