2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase编号: 596157
• 分子式: C16H16N4O3
• 平均质量: 312.32324
• 单一同位素质量: 312.12224039
• SMILES: n1(nccc1)c1ccc(C(N(Cc2nocc2)C)C(=O)O)cc1
• Canonical SMILES: CN(C(c1ccc(cc1)n1cccn1)C(=O)O)Cc1nocc1
• InChI: InChI=1S/C16H16N4O3/c1-19(11-13-7-10-23-18-13)15(16(21)22)12-3-5-14(6-4-12)20-9-2-8-17-20/h2-10,15H,11H2,1H3,(H,21,22)
• InChIKey: UJYGOTMQIRDMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(1,2-oxazol-3-ylmethyl)amino]-2-[4-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC传统名: [methyl(1,2-oxazol-3-ylmethyl)amino][4-(pyrazol-1-yl)phenyl]acetic acid
• 别名: [(isoxazol-3-ylmethyl)(methyl)amino][4-(1H-pyrazol-1-yl)phenyl]acetic acid

理论计算性质

JChem

• Acid pKa: 3.0375783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.022279179
• LogD (pH = 7.4): -1.2647369
• Log P: 0.1100618
• 摩尔折射率: 84.3247 cm^3
• 极化性: 32.391026 Å^3
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.71
• LOG S: -5.01
• 极化表面积: 84.39 Å^2
• 可自由旋转的化学键: 6