4-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

• ChemBase编号: 453228
• 分子式: C16H17N5O3
• 平均质量: 327.33788
• 单一同位素质量: 327.13313943
• SMILES: n1c(noc1CNCc1c(n(nc1)C)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)c1noc(n1)CNCc1cnn(c1C)C
• InChI: InChI=1S/C16H17N5O3/c1-10-13(8-18-21(10)2)7-17-9-14-19-15(20-24-14)11-3-5-12(6-4-11)16(22)23/h3-6,8,17H,7,9H2,1-2H3,(H,22,23)
• InChIKey: PEMSZBKSXMJLLB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• IUPAC传统名: 4-[5-({[(1,5-dimethylpyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid
• 别名: 4-[5-({[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]amino}methyl)-1,2,4-oxadiazol-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.725224
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8106174
• LogD (pH = 7.4): -1.5527838
• Log P: -0.7963724
• 摩尔折射率: 110.5821 cm^3
• 极化性: 33.209305 Å^3
• 极化表面积: 106.07 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: 7
• 质子供体: 2
• Log P: 2.41
• LOG S: -3.65
• 极化表面积: 106.07 Å^2
• 可自由旋转的化学键: 6