1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 393216
• 分子式: C22H18F2N4O
• 平均质量: 392.4013264
• 单一同位素质量: 392.14486766
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)N(Cc1c2c(ccc1)cccc2)C
• Canonical SMILES: O=C(N(Cc1cccc2c1cccc2)C)c1nnn(c1)Cc1c(F)cccc1F
• InChI: InChI=1S/C22H18F2N4O/c1-27(12-16-8-4-7-15-6-2-3-9-17(15)16)22(29)21-14-28(26-25-21)13-18-19(23)10-5-11-20(18)24/h2-11,14H,12-13H2,1H3
• InChIKey: ARIFQGUHFMEUSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(naphthalen-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-methyl-N-(naphthalen-1-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-methyl-N-(1-naphthylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.4278994
• LogD (pH = 7.4): 4.4279
• Log P: 4.4279
• 摩尔折射率: 117.9264 cm^3
• 极化性: 40.545513 Å^3
• 极化表面积: 51.02 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: 3.81
• LOG S: -4.91
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5