1-cyclohexyl-N-[(3,5-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 749896
• 分子式: C16H18F2N4O
• 平均质量: 320.3371264
• 单一同位素质量: 320.14486766
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1cc(cc(c1)F)F
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1cc(F)cc(c1)F
• InChI: InChI=1S/C16H18F2N4O/c17-12-6-11(7-13(18)8-12)9-19-16(23)15-10-22(21-20-15)14-4-2-1-3-5-14/h6-8,10,14H,1-5,9H2,(H,19,23)
• InChIKey: LEKNIDGHQXFYDT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(3,5-difluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(3,5-difluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-(3,5-difluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.63941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2895439
• LogD (pH = 7.4): 3.2895222
• Log P: 3.2895443
• 摩尔折射率: 92.9811 cm^3
• 极化性: 30.227358 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.0
• LOG S: -5.58
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4