2-{3,5-dimethyl-4-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-amido]-1H-pyrazol-1-yl}acetic acid

• ChemBase编号: 529747
• 分子式: C14H20N4O4
• 平均质量: 308.333
• 单一同位素质量: 308.14845514
• SMILES: n1(nc(c(c1C)NC(=O)C1ON=C(C1)C(C)C)C)CC(=O)O
• Canonical SMILES: OC(=O)Cn1nc(c(c1C)NC(=O)C1ON=C(C1)C(C)C)C
• InChI: InChI=1S/C14H20N4O4/c1-7(2)10-5-11(22-17-10)14(21)15-13-8(3)16-18(9(13)4)6-12(19)20/h7,11H,5-6H2,1-4H3,(H,15,21)(H,19,20)
• InChIKey: AXRHMPKPWCBTDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3,5-dimethyl-4-[3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-amido]-1H-pyrazol-1-yl}acetic acid
• IUPAC传统名: [4-(3-isopropyl-4,5-dihydro-1,2-oxazole-5-amido)-3,5-dimethylpyrazol-1-yl]acetic acid
• 别名: (4-{[(3-isopropyl-4,5-dihydroisoxazol-5-yl)carbonyl]amino}-3,5-dimethyl-1H-pyrazol-1-yl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.741011
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.0178399
• LogD (pH = 7.4): -2.356414
• Log P: 0.26265424
• 摩尔折射率: 90.6769 cm^3
• 极化性: 29.765179 Å^3
• 极化表面积: 105.81 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: 6
• 质子供体: 2
• Log P: -0.01
• LOG S: -2.75
• 极化表面积: 105.81 Å^2
• 可自由旋转的化学键: 5