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

• ChemBase编号: 821645
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: c1(nnn(c1)CCNC(=O)c1c(ccs1)C)C(=O)NCc1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)CCNC(=O)c1sccc1C)NCc1ccccc1
• InChI: InChI=1S/C18H19N5O2S/c1-13-7-10-26-16(13)18(25)19-8-9-23-12-15(21-22-23)17(24)20-11-14-5-3-2-4-6-14/h2-7,10,12H,8-9,11H2,1H3,(H,19,25)(H,20,24)
• InChIKey: AJYSOIYVJCSLLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-benzyl-1-{2-[(3-methylthiophen-2-yl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-benzyl-1-{2-[(3-methylthiophen-2-yl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-benzyl-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: 11.703971
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5072095
• LogD (pH = 7.4): 2.5071907
• Log P: 2.5072098
• 摩尔折射率: 111.5293 cm^3
• 极化性: 37.12568 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: 1.68
• LOG S: -5.59
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 7