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

• ChemBase编号: 464424
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: c1(c(onc1C)C)CN(Cc1cn(nc1)CCC(=O)O)C
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN(Cc1c(C)noc1C)C
• InChI: InChI=1S/C14H20N4O3/c1-10-13(11(2)21-16-10)9-17(3)7-12-6-15-18(8-12)5-4-14(19)20/h6,8H,4-5,7,9H2,1-3H3,(H,19,20)
• InChIKey: IUCWGOQWRZDFBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.696668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.1740196
• LogD (pH = 7.4): -2.567169
• Log P: -2.1788905
• 摩尔折射率: 90.0839 cm^3
• 极化性: 29.381428 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: 0.38
• LOG S: -3.73
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 7