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

• ChemBase编号: 704397
• 分子式: C16H19FN4O2
• 平均质量: 318.3460632
• 单一同位素质量: 318.14920409
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CC1OCCC1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CC1CCCO1
• InChI: InChI=1S/C16H19FN4O2/c1-20(10-13-6-4-8-23-13)16(22)15-11-21(19-18-15)9-12-5-2-3-7-14(12)17/h2-3,5,7,11,13H,4,6,8-10H2,1H3
• InChIKey: AGCVOYZDUSUUDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(oxolan-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-(tetrahydro-2-furanylmethyl)-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): 1.9898368
• LogD (pH = 7.4): 1.9898368
• Log P: 1.9898368
• 摩尔折射率: 94.9019 cm^3
• 极化性: 31.211498 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.34
• LOG S: -2.54
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5