3-[4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazol-1-yl]propanoic acid

• ChemBase编号: 557842
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c12c([nH]nc1CC)CCN(C2)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: CCc1n[nH]c2c1CN(CC2)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C15H21N5O2/c1-2-13-12-10-19(5-3-14(12)18-17-13)8-11-7-16-20(9-11)6-4-15(21)22/h7,9H,2-6,8,10H2,1H3,(H,17,18)(H,21,22)
• InChIKey: ODOWAMOBXYILNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-({3-ethyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)-1H-pyrazol-1-yl]propanoic acid
• IUPAC传统名: 3-[4-({3-ethyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)pyrazol-1-yl]propanoic acid
• 别名: 3-{4-[(3-ethyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)methyl]-1H-pyrazol-1-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7365584
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0676792
• LogD (pH = 7.4): -2.2197657
• Log P: -2.068942
• 摩尔折射率: 95.104 cm^3
• 极化性: 31.288542 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: 0.34
• LOG S: -5.08
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 6