4-(1-methyl-3-propyl-1H-pyrazole-5-amido)oxane-4-carboxylic acid

• ChemBase编号: 563001
• 分子式: C14H21N3O4
• 平均质量: 295.33424
• 单一同位素质量: 295.15320617
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NC1(C(=O)O)CCOCC1
• Canonical SMILES: CCCc1cc(n(n1)C)C(=O)NC1(CCOCC1)C(=O)O
• InChI: InChI=1S/C14H21N3O4/c1-3-4-10-9-11(17(2)16-10)12(18)15-14(13(19)20)5-7-21-8-6-14/h9H,3-8H2,1-2H3,(H,15,18)(H,19,20)
• InChIKey: ASVCKSCFATWBEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-3-propyl-1H-pyrazole-5-amido)oxane-4-carboxylic acid
• IUPAC传统名: 4-(2-methyl-5-propylpyrazole-3-amido)oxane-4-carboxylic acid
• 别名: 4-{[(1-methyl-3-propyl-1H-pyrazol-5-yl)carbonyl]amino}tetrahydro-2H-pyran-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4224024
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7453175
• LogD (pH = 7.4): -3.0628557
• Log P: 0.16149889
• 摩尔折射率: 87.2333 cm^3
• 极化性: 28.822355 Å^3
• 极化表面积: 93.45 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: 5
• 质子供体: 2
• Log P: 0.0
• LOG S: -2.66
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 5