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

• ChemBase编号: 424409
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1nc(ccc1)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cccc(n1)C
• InChI: InChI=1S/C16H20N4O2/c1-12-3-2-4-14(17-12)10-19-7-8-20-15(11-19)9-13(18-20)5-6-16(21)22/h2-4,9H,5-8,10-11H2,1H3,(H,21,22)
• InChIKey: FJMHZNBMYBLJIU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.4996734
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.764873
• LogD (pH = 7.4): -2.3860934
• Log P: -1.7792103
• 摩尔折射率: 93.4224 cm^3
• 极化性: 31.720545 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: -0.2
• LOG S: -1.99
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5