1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 459374
• 分子式: C18H20ClFN4O
• 平均质量: 362.8290032
• 单一同位素质量: 362.13096718
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCC1=CCCCC1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCC1=CCCCC1
• InChI: InChI=1S/C18H20ClFN4O/c19-16-10-15(20)7-6-14(16)11-24-12-17(22-23-24)18(25)21-9-8-13-4-2-1-3-5-13/h4,6-7,10,12H,1-3,5,8-9,11H2,(H,21,25)
• InChIKey: IKKUESCMCHNFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(cyclohex-1-en-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-chloro-4-fluorobenzyl)-N-[2-(1-cyclohexen-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0269346
• LogD (pH = 7.4): 4.0269165
• Log P: 4.026935
• 摩尔折射率: 107.8283 cm^3
• 极化性: 35.816353 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.04
• LOG S: -5.79
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6