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

• ChemBase编号: 452127
• 分子式: C18H19ClN4O2
• 平均质量: 358.82206
• 单一同位素质量: 358.11965355
• SMILES: c1(n(nc(c1)CCC)C)C(=O)NCc1cc(no1)c1c(Cl)cccc1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)NCc1onc(c1)c1ccccc1Cl)C
• InChI: InChI=1S/C18H19ClN4O2/c1-3-6-12-9-17(23(2)21-12)18(24)20-11-13-10-16(22-25-13)14-7-4-5-8-15(14)19/h4-5,7-10H,3,6,11H2,1-2H3,(H,20,24)
• InChIKey: NFKNOWPGDCIWRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.1012745
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.317946
• LogD (pH = 7.4): 3.3180368
• Log P: 3.318038
• 摩尔折射率: 108.1345 cm^3
• 极化性: 37.438015 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: 2.16
• LOG S: -3.66
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6