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

• ChemBase编号: 493251
• 分子式: C15H19ClF3N5O2
• 平均质量: 393.7918696
• 单一同位素质量: 393.11793721
• SMILES: c1(c(c(nn1C)C(F)(F)F)Cl)C(=O)N(Cc1nc(on1)CC(C)C)CC
• Canonical SMILES: CCN(C(=O)c1n(C)nc(c1Cl)C(F)(F)F)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C15H19ClF3N5O2/c1-5-24(7-9-20-10(26-22-9)6-8(2)3)14(25)12-11(16)13(15(17,18)19)21-23(12)4/h8H,5-7H2,1-4H3
• InChIKey: ZEPKKORUCKMQSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.221613
• LogD (pH = 7.4): 3.221613
• Log P: 3.221613
• 摩尔折射率: 101.8224 cm^3
• 极化性: 32.66638 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.52
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 7