3-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 462156
• 分子式: C13H17N5O2
• 平均质量: 275.30638
• 单一同位素质量: 275.13822481
• SMILES: c12c(n[nH]c2)CCN(C1)Cc1cn(nc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C13H17N5O2/c19-13(20)2-4-18-8-10(5-15-18)7-17-3-1-12-11(9-17)6-14-16-12/h5-6,8H,1-4,7,9H2,(H,14,16)(H,19,20)
• InChIKey: QYCYVWDCJYXMJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{2H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-ylmethyl}pyrazol-1-yl)propanoic acid
• 别名: 3-[4-(2,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-ylmethyl)-1H-pyrazol-1-yl]propanoic acid

理论计算性质

JChem

• Acid pKa: 3.6711636
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5639775
• LogD (pH = 7.4): -2.6931407
• Log P: -2.5648959
• 摩尔折射率: 85.3199 cm^3
• 极化性: 27.700647 Å^3
• 极化表面积: 87.04 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: 2
• Log P: -0.65
• LOG S: -4.03
• 极化表面积: 87.04 Å^2
• 可自由旋转的化学键: 5