2-(dimethyl-1,2-oxazol-4-yl)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}acetic acid

• ChemBase编号: 724092
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: c1(C(C(=O)O)N(CCCn2nc(cc2C)C)C)c(onc1C)C
• Canonical SMILES: Cc1cc(n(n1)CCCN(C(c1c(C)noc1C)C(=O)O)C)C
• InChI: InChI=1S/C16H24N4O3/c1-10-9-11(2)20(17-10)8-6-7-19(5)15(16(21)22)14-12(3)18-23-13(14)4/h9,15H,6-8H2,1-5H3,(H,21,22)
• InChIKey: CTCXKIVLLUIUMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethyl-1,2-oxazol-4-yl)-2-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino}acetic acid
• IUPAC传统名: (dimethyl-1,2-oxazol-4-yl)({[3-(3,5-dimethylpyrazol-1-yl)propyl](methyl)amino})acetic acid
• 别名: (3,5-dimethylisoxazol-4-yl)[[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl](methyl)amino]acetic acid

理论计算性质

JChem

• Acid pKa: 1.3594826
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8115367
• LogD (pH = 7.4): -1.8188443
• Log P: -1.808495
• 摩尔折射率: 99.2128 cm^3
• 极化性: 32.816223 Å^3
• 极化表面积: 84.39 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: 6
• 质子供体: 1
• Log P: 2.01
• LOG S: -5.32
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 7