N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 729263
• 分子式: C15H21ClN4O2
• 平均质量: 324.80584
• 单一同位素质量: 324.13530361
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)c1cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NCCn1nc(c(c1C)Cl)C)C
• InChI: InChI=1S/C15H21ClN4O2/c1-9(2)7-12-8-13(22-19-12)15(21)17-5-6-20-11(4)14(16)10(3)18-20/h8-9H,5-7H2,1-4H3,(H,17,21)
• InChIKey: NXGAJYCGWAFQNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-3-isobutyl-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 11.444761
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0596251
• LogD (pH = 7.4): 2.0601182
• Log P: 2.0601597
• 摩尔折射率: 97.259 cm^3
• 极化性: 32.032753 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 2.52
• LOG S: -3.72
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6