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

• ChemBase编号: 461717
• 分子式: C19H19FN4O2
• 平均质量: 354.3781632
• 单一同位素质量: 354.14920409
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCOc1ccccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1ccccc1F)CCOc1ccccc1
• InChI: InChI=1S/C19H19FN4O2/c1-23(11-12-26-16-8-3-2-4-9-16)19(25)18-14-24(22-21-18)13-15-7-5-6-10-17(15)20/h2-10,14H,11-13H2,1H3
• InChIKey: BBMJHGAMSOIMEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(2-phenoxyethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-(2-phenoxyethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-(2-phenoxyethyl)-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): 3.2152972
• LogD (pH = 7.4): 3.2152975
• Log P: 3.2152975
• 摩尔折射率: 107.1994 cm^3
• 极化性: 35.94384 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 2.56
• LOG S: -3.65
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7