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

• ChemBase编号: 344876
• 分子式: C17H25N5O2
• 平均质量: 331.4127
• 单一同位素质量: 331.20082507
• SMILES: c1(n(cnn1)C1CCCC1)C(NC(=O)c1cc(no1)CC(C)C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)NC(c1nncn1C1CCCC1)C)C
• InChI: InChI=1S/C17H25N5O2/c1-11(2)8-13-9-15(24-21-13)17(23)19-12(3)16-20-18-10-22(16)14-6-4-5-7-14/h9-12,14H,4-8H2,1-3H3,(H,19,23)
• InChIKey: WBDBGHSPIOAOJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.450323
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7613561
• LogD (pH = 7.4): 1.7614269
• Log P: 1.7614626
• 摩尔折射率: 92.635 cm^3
• 极化性: 34.09661 Å^3
• 极化表面积: 85.84 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: 1
• Log P: 1.55
• LOG S: -2.94
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 6