1-[(2,6-difluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 531779
• 分子式: C17H16F2N4OS
• 平均质量: 362.3969464
• 单一同位素质量: 362.10128859
• SMILES: c1(nnn(c1)Cc1c(F)cccc1F)C(=O)NCCc1c(ccs1)C
• Canonical SMILES: O=C(c1nnn(c1)Cc1c(F)cccc1F)NCCc1sccc1C
• InChI: InChI=1S/C17H16F2N4OS/c1-11-6-8-25-16(11)5-7-20-17(24)15-10-23(22-21-15)9-12-13(18)3-2-4-14(12)19/h2-4,6,8,10H,5,7,9H2,1H3,(H,20,24)
• InChIKey: LGALNTNXXWIBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2,6-difluorophenyl)methyl]-N-[2-(3-methylthiophen-2-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2,6-difluorobenzyl)-N-[2-(3-methyl-2-thienyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.717912
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9297104
• LogD (pH = 7.4): 3.9296923
• Log P: 3.9297109
• 摩尔折射率: 103.376 cm^3
• 极化性: 33.6284 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.32
• LOG S: -3.82
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6