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

• ChemBase编号: 530397
• 分子式: C13H16F3N5O2
• 平均质量: 331.2936496
• 单一同位素质量: 331.12560944
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)NC(c1nc(no1)CC(C)C)C
• Canonical SMILES: CC(c1onc(n1)CC(C)C)NC(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C13H16F3N5O2/c1-6(2)4-10-18-12(23-21-10)7(3)17-11(22)8-5-9(20-19-8)13(14,15)16/h5-7H,4H2,1-3H3,(H,17,22)(H,19,20)
• InChIKey: KHSXKGBMTPCXPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.357501
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5603771
• LogD (pH = 7.4): 2.5168746
• Log P: 2.560963
• 摩尔折射率: 76.6502 cm^3
• 极化性: 27.10403 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: 1.34
• LOG S: -2.76
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 6