1-cyclohexyl-N-[(2,6-difluoro-3-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 678054
• 分子式: C17H20F2N4O
• 平均质量: 334.3637064
• 单一同位素质量: 334.16051772
• SMILES: c1(nnn(c1)C1CCCCC1)C(=O)NCc1c(c(ccc1F)C)F
• Canonical SMILES: O=C(c1nnn(c1)C1CCCCC1)NCc1c(F)ccc(c1F)C
• InChI: InChI=1S/C17H20F2N4O/c1-11-7-8-14(18)13(16(11)19)9-20-17(24)15-10-23(22-21-15)12-5-3-2-4-6-12/h7-8,10,12H,2-6,9H2,1H3,(H,20,24)
• InChIKey: DNKXJZSXUVVKMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclohexyl-N-[(2,6-difluoro-3-methylphenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-cyclohexyl-N-[(2,6-difluoro-3-methylphenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-cyclohexyl-N-(2,6-difluoro-3-methylbenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 摩尔折射率: 98.0223 cm^3
• 极化性: 31.97888 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
• Acid pKa: 11.812386
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8029654
• LogD (pH = 7.4): 3.8029509
• Log P: 3.8029656

Provided by Chembridge

• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.78