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

• ChemBase编号: 405763
• 分子式: C21H23FN4O3
• 平均质量: 398.4307232
• 单一同位素质量: 398.17541884
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)N(CCc1cc(c(cc1)OC)OC)C
• Canonical SMILES: COc1cc(CCN(C(=O)c2nnn(c2)Cc2ccccc2F)C)ccc1OC
• InChI: InChI=1S/C21H23FN4O3/c1-25(11-10-15-8-9-19(28-2)20(12-15)29-3)21(27)18-14-26(24-23-18)13-16-6-4-5-7-17(16)22/h4-9,12,14H,10-11,13H2,1-3H3
• InChIKey: FAHHIRBPKGAZHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-[(2-fluorophenyl)methyl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2-fluorobenzyl)-N-methyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2690396
• LogD (pH = 7.4): 3.2690396
• Log P: 3.2690396
• 摩尔折射率: 118.9412 cm^3
• 极化性: 40.31676 Å^3
• 极化表面积: 69.48 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 2.06
• LOG S: -3.11
• 极化表面积: 69.48 Å^2