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

• ChemBase编号: 715571
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c(nn(c1C)CC)C)C(=O)NCc1nc(no1)c1cc(ccc1)C
• Canonical SMILES: CCn1nc(c(c1C)C(=O)NCc1onc(n1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H21N5O2/c1-5-23-13(4)16(12(3)21-23)18(24)19-10-15-20-17(22-25-15)14-8-6-7-11(2)9-14/h6-9H,5,10H2,1-4H3,(H,19,24)
• InChIKey: SUGZWPWVAFOIPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.386222
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.603573
• LogD (pH = 7.4): 2.6040268
• Log P: 2.604033
• 摩尔折射率: 118.4343 cm^3
• 极化性: 35.700275 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.53
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 5