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

• ChemBase编号: 654386
• 分子式: C16H15N5O3
• 平均质量: 325.322
• 单一同位素质量: 325.11748937
• SMILES: n1c(noc1CN1Cc2c(n[nH]c2)CC1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CN1CCc2c(C1)c[nH]n2
• InChI: InChI=1S/C16H15N5O3/c22-16(23)11-3-1-10(2-4-11)15-18-14(24-20-15)9-21-6-5-13-12(8-21)7-17-19-13/h1-4,7H,5-6,8-9H2,(H,17,19)(H,22,23)
• InChIKey: CQLZDGMFXFQQHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.691224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3601045
• LogD (pH = 7.4): -1.345979
• Log P: -0.3018425
• 摩尔折射率: 98.2429 cm^3
• 极化性: 32.56829 Å^3
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 2.63
• LOG S: -3.82
• 极化表面积: 108.14 Å^2
• 可自由旋转的化学键: 4