N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

• ChemBase编号: 766927
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(c(n(nc1)CCC)C)C(=O)NCc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: CCCn1ncc(c1C)C(=O)NCc1onc(c1)c1ccccc1Cl
• InChI: InChI=1S/C18H19ClN4O2/c1-3-8-23-12(2)15(11-21-23)18(24)20-10-13-9-17(22-25-13)14-6-4-5-7-16(14)19/h4-7,9,11H,3,8,10H2,1-2H3,(H,20,24)
• InChIKey: ASHSFWDDHUXCOZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-{[3-(2-chlorophenyl)-1,2-oxazol-5-yl]methyl}-5-methyl-1-propylpyrazole-4-carboxamide
• 别名: N-{[3-(2-chlorophenyl)-5-isoxazolyl]methyl}-5-methyl-1-propyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.429672
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2004094
• LogD (pH = 7.4): 3.200453
• Log P: 3.200454
• 摩尔折射率: 108.8599 cm^3
• 极化性: 37.438408 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: 2.78
• LOG S: -4.19
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6