3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide

• ChemBase编号: 490554
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: C(=O)(c1c(cco1)C)N[C@H]1CC[C@H](n2cnnc2)CC1
• Canonical SMILES: O=C(c1occc1C)N[C@@H]1CC[C@H](CC1)n1cnnc1
• InChI: InChI=1S/C14H18N4O2/c1-10-6-7-20-13(10)14(19)17-11-2-4-12(5-3-11)18-8-15-16-9-18/h6-9,11-12H,2-5H2,1H3,(H,17,19)/t11-,12-
• InChIKey: RPVSHVNTUMREAN-HAQNSBGRSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1r,4r)-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• IUPAC传统名: 3-methyl-N-[(1r,4r)-4-(1,2,4-triazol-4-yl)cyclohexyl]furan-2-carboxamide
• 别名: 3-methyl-N-[trans-4-(4H-1,2,4-triazol-4-yl)cyclohexyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 14.671962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6700974
• LogD (pH = 7.4): 0.67035615
• Log P: 0.6703595
• 摩尔折射率: 76.0133 cm^3
• 极化性: 27.619244 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 0.79
• LOG S: -1.88
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 3