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

• ChemBase编号: 529585
• 分子式: C15H20FN5O
• 平均质量: 305.3506032
• 单一同位素质量: 305.16518851
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCN(C)C)C
• Canonical SMILES: CN(CCN(C(=O)c1nnn(c1)Cc1ccccc1F)C)C
• InChI: InChI=1S/C15H20FN5O/c1-19(2)8-9-20(3)15(22)14-11-21(18-17-14)10-12-6-4-5-7-13(12)16/h4-7,11H,8-10H2,1-3H3
• InChIKey: LXOFROVEGWEJGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-1-(2-fluorobenzyl)-N-methyl-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): -1.26477
• LogD (pH = 7.4): 0.4905464
• Log P: 1.5898924
• 摩尔折射率: 94.6663 cm^3
• 极化性: 30.891758 Å^3
• 极化表面积: 54.26 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: 0
• Log P: -0.19
• LOG S: -2.58
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 6