N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 330859
• 分子式: C18H19FN4O2
• 平均质量: 342.3674632
• 单一同位素质量: 342.14920409
• SMILES: c1(cc(n[nH]1)c1c(F)cccc1)C(=O)NCCCc1c(onc1C)C
• Canonical SMILES: Fc1ccccc1c1n[nH]c(c1)C(=O)NCCCc1c(C)noc1C
• InChI: InChI=1S/C18H19FN4O2/c1-11-13(12(2)25-23-11)7-5-9-20-18(24)17-10-16(21-22-17)14-6-3-4-8-15(14)19/h3-4,6,8,10H,5,7,9H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: XZEGNQLGWPJJMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[3-(dimethyl-1,2-oxazol-4-yl)propyl]-5-(2-fluorophenyl)-2H-pyrazole-3-carboxamide
• 别名: N-[3-(3,5-dimethyl-4-isoxazolyl)propyl]-3-(2-fluorophenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 9.077157
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.600531
• LogD (pH = 7.4): 2.5918887
• Log P: 2.600705
• 摩尔折射率: 93.7304 cm^3
• 极化性: 35.23104 Å^3
• 极化表面积: 83.81 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: 2
• Log P: 2.25
• LOG S: -3.61
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 6