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

• ChemBase编号: 603215
• 分子式: C15H19N3O2S
• 平均质量: 305.39526
• 单一同位素质量: 305.11979786
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1c(ccs1)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1sccc1C
• InChI: InChI=1S/C15H19N3O2S/c1-11-4-7-21-14(11)10-17-5-6-18-13(9-17)8-12(16-18)2-3-15(19)20/h4,7-8H,2-3,5-6,9-10H2,1H3,(H,19,20)
• InChIKey: QWFFVENGZAJQTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7186863
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.41493702
• LogD (pH = 7.4): -0.8924205
• Log P: -0.4171825
• 摩尔折射率: 93.4411 cm^3
• 极化性: 31.286009 Å^3
• 极化表面积: 58.36 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: 0.97
• LOG S: -4.33
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5