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

• ChemBase编号: 502356
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(C(Cc1c(OC)cccc1)C)C
• Canonical SMILES: COc1ccccc1CC(N(C(=O)c1nnn(c1)Cc1ccc(cc1)F)C)C
• InChI: InChI=1S/C21H23FN4O2/c1-15(12-17-6-4-5-7-20(17)28-3)25(2)21(27)19-14-26(24-23-19)13-16-8-10-18(22)11-9-16/h4-11,14-15H,12-13H2,1-3H3
• InChIKey: YUXXIRKVEZDQSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-fluorophenyl)methyl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(4-fluorophenyl)methyl]-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methyl-1,2,3-triazole-4-carboxamide
• 别名: 1-(4-fluorobenzyl)-N-[2-(2-methoxyphenyl)-1-methylethyl]-N-methyl-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): 3.8432858
• LogD (pH = 7.4): 3.8432858
• Log P: 3.843286
• 摩尔折射率: 116.8968 cm^3
• 极化性: 39.609062 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: 4
• 质子供体: 0
• Log P: 2.11
• LOG S: -3.79
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 7