1-(5-methyl-1-propyl-1H-pyrazole-4-amido)cyclopentane-1-carboxylic acid

• ChemBase编号: 593624
• 分子式: C14H21N3O3
• 平均质量: 279.33484
• 单一同位素质量: 279.15829155
• SMILES: c1(C(=O)NC2(C(=O)O)CCCC2)c(n(nc1)CCC)C
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NC1(CCCC1)C(=O)O
• InChI: InChI=1S/C14H21N3O3/c1-3-8-17-10(2)11(9-15-17)12(18)16-14(13(19)20)6-4-5-7-14/h9H,3-8H2,1-2H3,(H,16,18)(H,19,20)
• InChIKey: OVVHZESMCOQSOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methyl-1-propyl-1H-pyrazole-4-amido)cyclopentane-1-carboxylic acid
• IUPAC传统名: 1-(5-methyl-1-propylpyrazole-4-amido)cyclopentane-1-carboxylic acid
• 别名: 1-{[(5-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}cyclopentanecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.5084817
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3759244
• LogD (pH = 7.4): -1.7600282
• Log P: 1.6151463
• 摩尔折射率: 85.8964 cm^3
• 极化性: 28.082886 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: 1.36
• LOG S: -2.4
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5