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

• ChemBase编号: 791644
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(cc(n[nH]1)C1CC1)C(=O)NCCc1nc(no1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)c1noc(n1)CCNC(=O)c1[nH]nc(c1)C1CC1
• InChI: InChI=1S/C18H19N5O2/c1-11-2-4-13(5-3-11)17-20-16(25-23-17)8-9-19-18(24)15-10-14(21-22-15)12-6-7-12/h2-5,10,12H,6-9H2,1H3,(H,19,24)(H,21,22)
• InChIKey: RBBSRFLBWBUIFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.716589
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8436234
• LogD (pH = 7.4): 2.8417099
• Log P: 2.8437421
• 摩尔折射率: 105.2961 cm^3
• 极化性: 35.135063 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 2.7
• LOG S: -3.96
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6