2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propyl-1,2-oxazol-3-yl)formamido]acetic acid

• ChemBase编号: 706084
• 分子式: C14H18N4O4
• 平均质量: 306.31712
• 单一同位素质量: 306.13280508
• SMILES: c1(C(NC(=O)c2noc(c2)CCC)C(=O)O)c([nH]nc1C)C
• Canonical SMILES: CCCc1onc(c1)C(=O)NC(c1c(C)n[nH]c1C)C(=O)O
• InChI: InChI=1S/C14H18N4O4/c1-4-5-9-6-10(18-22-9)13(19)15-12(14(20)21)11-7(2)16-17-8(11)3/h6,12H,4-5H2,1-3H3,(H,15,19)(H,16,17)(H,20,21)
• InChIKey: HDLSSTVNGHRGHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0198562
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.99465644
• LogD (pH = 7.4): -2.3657207
• Log P: 0.44415775
• 摩尔折射率: 79.2489 cm^3
• 极化性: 28.882406 Å^3
• 极化表面积: 121.11 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: 3
• Log P: 1.01
• LOG S: -2.3
• 极化表面积: 121.11 Å^2
• 可自由旋转的化学键: 6