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

• ChemBase编号: 507143
• 分子式: C17H18ClN5O2
• 平均质量: 359.81012
• 单一同位素质量: 359.11490252
• SMILES: c1(c(n(nc1)CC)C)C(=O)NCCc1nc(no1)c1ccc(cc1)Cl
• Canonical SMILES: CCn1ncc(c1C)C(=O)NCCc1onc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C17H18ClN5O2/c1-3-23-11(2)14(10-20-23)17(24)19-9-8-15-21-16(22-25-15)12-4-6-13(18)7-5-12/h4-7,10H,3,8-9H2,1-2H3,(H,19,24)
• InChIKey: UQSBFPUWKMBYNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.765214
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.658422
• LogD (pH = 7.4): 2.6584659
• Log P: 2.6584666
• 摩尔折射率: 118.3058 cm^3
• 极化性: 35.925957 Å^3
• 极化表面积: 85.84 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: 5
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.56
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6