1-{2-[2-(2-fluorophenyl)acetamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 428577
• 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)Cc1c(F)cccc1)C(=O)NCc1sccc1
• Canonical SMILES: O=C(Cc1ccccc1F)NCCn1nnc(c1)C(=O)NCc1cccs1
• InChI: InChI=1S/C18H18FN5O2S/c19-15-6-2-1-4-13(15)10-17(25)20-7-8-24-12-16(22-23-24)18(26)21-11-14-5-3-9-27-14/h1-6,9,12H,7-8,10-11H2,(H,20,25)(H,21,26)
• InChIKey: NUSKEWIHHPUUGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[2-(2-fluorophenyl)acetamido]ethyl}-N-(thiophen-2-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-{2-[2-(2-fluorophenyl)acetamido]ethyl}-N-(thiophen-2-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-{[(2-fluorophenyl)acetyl]amino}ethyl)-N-(2-thienylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.565749
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1166553
• LogD (pH = 7.4): 2.1166296
• Log P: 2.1166558
• 摩尔折射率: 110.7559 cm^3
• 极化性: 37.136856 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -5.28
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 8