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

• ChemBase编号: 674163
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(nn(c1)CCC)C)C(=O)NCc1cc(C(=O)O)ccc1
• Canonical SMILES: CCCn1nc(c(c1)C(=O)NCc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C16H19N3O3/c1-3-7-19-10-14(11(2)18-19)15(20)17-9-12-5-4-6-13(8-12)16(21)22/h4-6,8,10H,3,7,9H2,1-2H3,(H,17,20)(H,21,22)
• InChIKey: VJAJBJAIUKJCHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 4.0344377
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.3877847
• LogD (pH = 7.4): -1.273161
• Log P: 1.8681787
• 摩尔折射率: 94.6694 cm^3
• 极化性: 30.96775 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: 2.51
• LOG S: -3.54
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 6