N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,2-oxazole-5-carboxamide

• ChemBase编号: 377379
• 分子式: C12H15N5O2
• 平均质量: 261.2798
• 单一同位素质量: 261.12257475
• SMILES: c1(C(=O)N[C@H]2CC[C@H](n3cnnc3)CC2)oncc1
• Canonical SMILES: O=C(c1ccno1)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C12H15N5O2/c18-12(11-5-6-15-19-11)16-9-1-3-10(4-2-9)17-7-13-14-8-17/h5-10H,1-4H2,(H,16,18)/t9-,10-
• InChIKey: VBTUZEVSTRWKHE-MGCOHNPYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-1,2-oxazole-5-carboxamide
• IUPAC传统名: N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]-1,2-oxazole-5-carboxamide
• 别名: N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]isoxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 11.560796
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6190245
• LogD (pH = 7.4): -0.6187919
• Log P: -0.618762
• 摩尔折射率: 69.9007 cm^3
• 极化性: 25.0336 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.27
• LOG S: -1.33
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 3