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

• ChemBase编号: 378950
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: n12c(nc(c1)CN1Cc3n(nc(c3)CCC(=O)O)CC1)ccc(c2)C
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cn2c(n1)ccc(c2)C
• InChI: InChI=1S/C18H21N5O2/c1-13-2-4-17-19-15(11-22(17)9-13)10-21-6-7-23-16(12-21)8-14(20-23)3-5-18(24)25/h2,4,8-9,11H,3,5-7,10,12H2,1H3,(H,24,25)
• InChIKey: ZLTIXLDZWRMXOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6844678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0811887
• LogD (pH = 7.4): -1.6518737
• Log P: -1.0420477
• 摩尔折射率: 105.9074 cm^3
• 极化性: 35.578648 Å^3
• 极化表面积: 75.66 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: 0.42
• LOG S: -4.1
• 极化表面积: 75.66 Å^2
• 可自由旋转的化学键: 5