1-(1-methyl-3-propyl-1H-pyrazole-5-amido)cyclopentane-1-carboxylic acid

• ChemBase编号: 744492
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(C(=O)O)CCCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C14H21N3O3/c1-3-6-10-9-11(17(2)16-10)12(18)15-14(13(19)20)7-4-5-8-14/h9H,3-8H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: NYTBNEMPVWYEQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methyl-3-propyl-1H-pyrazole-5-amido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(2-methyl-5-propylpyrazole-3-amido)cyclopentane-1-carboxylic acid
• 别名: 1-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5131319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.26185688
• LogD (pH = 7.4): -1.6435099
• Log P: 1.5799551
• 摩尔折射率: 85.171 cm^3
• 极化性: 28.082514 Å^3
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.87
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5