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

• ChemBase编号: 502111
• 分子式: C17H23ClFN5O
• 平均质量: 367.8488232
• 单一同位素质量: 367.15751628
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCC(CN(C)C)(C)C
• Canonical SMILES: CN(CC(CNC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)(C)C)C
• InChI: InChI=1S/C17H23ClFN5O/c1-17(2,11-23(3)4)10-20-16(25)15-9-24(22-21-15)8-12-5-6-13(19)7-14(12)18/h5-7,9H,8,10-11H2,1-4H3,(H,20,25)
• InChIKey: ROEUOWPTFSDNTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.717032
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.32903683
• LogD (pH = 7.4): 1.0885676
• Log P: 3.001896
• 摩尔折射率: 108.1991 cm^3
• 极化性: 36.47779 Å^3
• 极化表面积: 63.05 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: 1
• Log P: 2.83
• LOG S: -3.44
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 6