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

• ChemBase编号: 516147
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(noc1CN(Cc1cn(nc1)CC)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: CCn1ncc(c1)CN(Cc1onc(n1)c1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C17H19N5O3/c1-3-22-10-12(8-18-22)9-21(2)11-15-19-16(20-25-15)13-4-6-14(7-5-13)17(23)24/h4-8,10H,3,9,11H2,1-2H3,(H,23,24)
• InChIKey: LELRHEZYFTXNDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7213855
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.23280616
• LogD (pH = 7.4): -1.0498816
• Log P: -0.20534974
• 摩尔折射率: 115.4757 cm^3
• 极化性: 35.11984 Å^3
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.94
• LOG S: -4.2
• 极化表面积: 97.28 Å^2
• 可自由旋转的化学键: 7