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

• ChemBase编号: 772685
• 分子式: C17H19N5O2S
• 平均质量: 357.43006
• 单一同位素质量: 357.12594587
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1sc(c3n[nH]cc3)cc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(s1)c1n[nH]cc1
• InChI: InChI=1S/C17H19N5O2S/c23-17(24)4-1-12-9-13-10-21(7-8-22(13)20-12)11-14-2-3-16(25-14)15-5-6-18-19-15/h2-3,5-6,9H,1,4,7-8,10-11H2,(H,18,19)(H,23,24)
• InChIKey: BKHUQRSVCOAECW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[5-(1H-pyrazol-3-yl)thiophen-2-yl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-(5-{[5-(1H-pyrazol-3-yl)-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: 3.6834102
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.46213186
• LogD (pH = 7.4): -1.1926208
• Log P: -0.44400495
• 摩尔折射率: 106.6356 cm^3
• 极化性: 37.2823 Å^3
• 极化表面积: 87.04 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: 2
• Log P: 0.66
• LOG S: -4.44
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6