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

• ChemBase编号: 748898
• 分子式: C15H22N4O3
• 平均质量: 306.36018
• 单一同位素质量: 306.16919058
• SMILES: c1(C(N(Cc2n[nH]c(c2)CCC)C)C(=O)O)c(onc1C)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(c1c(C)noc1C)C(=O)O)C
• InChI: InChI=1S/C15H22N4O3/c1-5-6-11-7-12(17-16-11)8-19(4)14(15(20)21)13-9(2)18-22-10(13)3/h7,14H,5-6,8H2,1-4H3,(H,16,17)(H,20,21)
• InChIKey: FDXJNULCLHRMJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.974534
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11107688
• LogD (pH = 7.4): -1.5834837
• Log P: 0.26759022
• 摩尔折射率: 83.6663 cm^3
• 极化性: 31.135958 Å^3
• 极化表面积: 95.25 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: 2
• Log P: 2.35
• LOG S: -5.51
• 极化表面积: 95.25 Å^2
• 可自由旋转的化学键: 7