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

• ChemBase编号: 317812
• 分子式: C16H27N3O3
• 平均质量: 309.40388
• 单一同位素质量: 309.20524174
• SMILES: c1(cn(nc1)CCC(=O)O)CN(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C16H27N3O3/c1-4-18(14-6-8-22-16(2,3)9-14)11-13-10-17-19(12-13)7-5-15(20)21/h10,12,14H,4-9,11H2,1-3H3,(H,20,21)
• InChIKey: YGDRIKURDDTRRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5888696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6620976
• LogD (pH = 7.4): -1.6636386
• Log P: -1.6592605
• 摩尔折射率: 96.5692 cm^3
• 极化性: 33.09072 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.46
• LOG S: -4.77
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7