4-({[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoic acid

• ChemBase编号: 455776
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: CCn1nc(cc1C(=O)NCc1ccc(cc1)C(=O)O)C(C)C
• InChI: InChI=1S/C17H21N3O3/c1-4-20-15(9-14(19-20)11(2)3)16(21)18-10-12-5-7-13(8-6-12)17(22)23/h5-9,11H,4,10H2,1-3H3,(H,18,21)(H,22,23)
• InChIKey: WIXCKYBAEPFDED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]formamido}methyl)benzoic acid
• IUPAC传统名: 4-{[(2-ethyl-5-isopropylpyrazol-3-yl)formamido]methyl}benzoic acid
• 别名: 4-({[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]amino}methyl)benzoic acid

理论计算性质

JChem

• Acid pKa: 4.067165
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0621413
• LogD (pH = 7.4): -0.6112919
• Log P: 2.5091796
• 摩尔折射率: 99.2243 cm^3
• 极化性: 32.80295 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.24
• LOG S: -3.41
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6