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

• ChemBase编号: 744094
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCCc1ccc(C(=O)O)cc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCCc1ccc(cc1)C(=O)O
• InChI: InChI=1S/C17H21N3O3/c1-3-10-20-12(2)15(11-19-20)16(21)18-9-8-13-4-6-14(7-5-13)17(22)23/h4-7,11H,3,8-10H2,1-2H3,(H,18,21)(H,22,23)
• InChIKey: QYQTVUWPTFYARI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0690618
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.780538
• LogD (pH = 7.4): -0.8938328
• Log P: 2.2250311
• 摩尔折射率: 99.9826 cm^3
• 极化性: 32.80578 Å^3
• 极化表面积: 84.22 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: 4
• 质子供体: 2
• Log P: 2.44
• LOG S: -3.58
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 7