N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 396909
• 分子式: C20H28FN5O
• 平均质量: 373.4676232
• 单一同位素质量: 373.22778876
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(CCN(C)C)C1CCCCC1
• Canonical SMILES: CN(CCN(C(=O)c1nnn(c1)Cc1ccc(cc1)F)C1CCCCC1)C
• InChI: InChI=1S/C20H28FN5O/c1-24(2)12-13-26(18-6-4-3-5-7-18)20(27)19-15-25(23-22-19)14-16-8-10-17(21)11-9-16/h8-11,15,18H,3-7,12-14H2,1-2H3
• InChIKey: USRGPJYTHBNLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1-[(4-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-cyclohexyl-N-[2-(dimethylamino)ethyl]-1-(4-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.53527033
• LogD (pH = 7.4): 2.2907293
• Log P: 3.3891628
• 摩尔折射率: 115.6805 cm^3
• 极化性: 39.342255 Å^3
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.01
• LOG S: -2.79
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6