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

• ChemBase编号: 692775
• 分子式: C18H19N5O4
• 平均质量: 369.37456
• 单一同位素质量: 369.14370411
• SMILES: c12c(n(nc1CO)C)CCN(C2)Cc1nc(no1)c1ccc(C(=O)O)cc1
• Canonical SMILES: OCc1nn(c2c1CN(CC2)Cc1onc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C18H19N5O4/c1-22-15-6-7-23(8-13(15)14(10-24)20-22)9-16-19-17(21-27-16)11-2-4-12(5-3-11)18(25)26/h2-5,24H,6-10H2,1H3,(H,25,26)
• InChIKey: XNQSFFRMBVOJLZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6889887
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2305459
• LogD (pH = 7.4): -2.3210807
• Log P: -1.1445227
• 摩尔折射率: 120.3183 cm^3
• 极化性: 36.80859 Å^3
• 极化表面积: 117.51 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: 8
• 质子供体: 2
• Log P: 1.46
• LOG S: -3.14
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 5