N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide

• ChemBase编号: 456184
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: c1(C(=O)NC(c2nnc([nH]2)C)C)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1nnc([nH]1)C)C)C
• InChI: InChI=1S/C13H19N5O2/c1-7(2)5-10-6-11(20-18-10)13(19)14-8(3)12-15-9(4)16-17-12/h6-8H,5H2,1-4H3,(H,14,19)(H,15,16,17)
• InChIKey: VZZSRLPKIRMYLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-3-(2-methylpropyl)-1,2-oxazole-5-carboxamide
• 别名: 3-isobutyl-N-[1-(5-methyl-4H-1,2,4-triazol-3-yl)ethyl]-5-isoxazolecarboxamide

理论计算性质

JChem

• Acid pKa: 10.23122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.30547878
• LogD (pH = 7.4): 0.3055779
• Log P: 0.30614933
• 摩尔折射率: 75.7658 cm^3
• 极化性: 27.493505 Å^3
• 极化表面积: 96.7 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: 2
• Log P: 0.73
• LOG S: -3.96
• 极化表面积: 96.7 Å^2
• 可自由旋转的化学键: 4