4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase编号: 318849
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(c(n[nH]c1)C(=O)O)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C14H23N3O3/c1-4-17(11-5-6-20-14(2,3)7-11)9-10-8-15-16-12(10)13(18)19/h8,11H,4-7,9H2,1-3H3,(H,15,16)(H,18,19)
• InChIKey: GCGNSFWITGOBQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC传统名: 4-{[(2,2-dimethyloxan-4-yl)(ethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid
• 别名: 4-{[(2,2-dimethyltetrahydro-2H-pyran-4-yl)(ethyl)amino]methyl}-1H-pyrazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8936973
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.454246
• LogD (pH = 7.4): -1.4593962
• Log P: -1.4538044
• 摩尔折射率: 77.4534 cm^3
• 极化性: 29.408365 Å^3
• 极化表面积: 78.45 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: 1.28
• LOG S: -2.35
• 极化表面积: 78.45 Å^2
• 可自由旋转的化学键: 5