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

• ChemBase编号: 865477
• 分子式: C15H17N3O3
• 平均质量: 287.31378
• 单一同位素质量: 287.12699142
• SMILES: c1([nH]nc(c1)CCC)C(=O)NCc1ccc(C(=O)O)cc1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C15H17N3O3/c1-2-3-12-8-13(18-17-12)14(19)16-9-10-4-6-11(7-5-10)15(20)21/h4-8H,2-3,9H2,1H3,(H,16,19)(H,17,18)(H,20,21)
• InChIKey: KTDXIZJYISURGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.06864
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.48317248
• LogD (pH = 7.4): -1.1918975
• Log P: 1.930278
• 摩尔折射率: 79.2862 cm^3
• 极化性: 29.213585 Å^3
• 极化表面积: 95.08 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: 3
• Log P: 1.71
• LOG S: -2.76
• 极化表面积: 95.08 Å^2
• 可自由旋转的化学键: 6