N-[(4-fluorophenyl)methyl]-1-{2-[(3-methylthiophen-2-yl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 763980
• 分子式: C18H18FN5O2S
• 平均质量: 387.4312232
• 单一同位素质量: 387.11652406
• SMILES: c1(nnn(c1)CCNC(=O)c1c(ccs1)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nnn(c1)CCNC(=O)c1sccc1C
• InChI: InChI=1S/C18H18FN5O2S/c1-12-6-9-27-16(12)18(26)20-7-8-24-11-15(22-23-24)17(25)21-10-13-2-4-14(19)5-3-13/h2-6,9,11H,7-8,10H2,1H3,(H,20,26)(H,21,25)
• InChIKey: LNWFIMVIZDHPLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-{2-[(3-methylthiophen-2-yl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-{2-[(3-methylthiophen-2-yl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-1-(2-{[(3-methyl-2-thienyl)carbonyl]amino}ethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.708606
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6499114
• LogD (pH = 7.4): 2.6498928
• Log P: 2.6499119
• 摩尔折射率: 111.7457 cm^3
• 极化性: 36.86908 Å^3
• 极化表面积: 88.91 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: 2
• Log P: 1.83
• LOG S: -5.95
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7