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

• ChemBase编号: 825229
• 分子式: C18H23FN4O2
• 平均质量: 346.3992232
• 单一同位素质量: 346.18050422
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCC1OCCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CCC1CCCCO1
• InChI: InChI=1S/C18H23FN4O2/c1-22(10-9-15-7-4-5-11-25-15)18(24)17-13-23(21-20-17)12-14-6-2-3-8-16(14)19/h2-3,6,8,13,15H,4-5,7,9-12H2,1H3
• InChIKey: KKPHKVUENGFAID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(oxan-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-2-yl)ethyl]-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): 2.4943652
• LogD (pH = 7.4): 2.4943652
• Log P: 2.4943652
• 摩尔折射率: 104.3683 cm^3
• 极化性: 34.869835 Å^3
• 极化表面积: 60.25 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: 5
• 质子供体: 0
• Log P: 1.77
• LOG S: -3.76
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6