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

• ChemBase编号: 335699
• 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(CCC1CCOCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CCC1CCOCC1
• InChI: InChI=1S/C18H23FN4O2/c1-22(9-6-14-7-10-25-11-8-14)18(24)17-13-23(21-20-17)12-15-4-2-3-5-16(15)19/h2-5,13-14H,6-12H2,1H3
• InChIKey: XHQVRCZAUKBGBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-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): 2.3596494
• LogD (pH = 7.4): 2.3596497
• Log P: 2.3596497
• 摩尔折射率: 104.6187 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: 1.08
• LOG S: -3.55
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6