N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-[(thiophen-2-ylmethyl)amino]benzamide

• ChemBase编号: 623509
• 分子式: C21H20N6OS
• 平均质量: 404.4881
• 单一同位素质量: 404.14193029
• SMILES: n1c(n[nH]c1CCNC(=O)c1c(NCc2sccc2)cccc1)c1cnccc1
• Canonical SMILES: O=C(c1ccccc1NCc1cccs1)NCCc1[nH]nc(n1)c1cccnc1
• InChI: InChI=1S/C21H20N6OS/c28-21(17-7-1-2-8-18(17)24-14-16-6-4-12-29-16)23-11-9-19-25-20(27-26-19)15-5-3-10-22-13-15/h1-8,10,12-13,24H,9,11,14H2,(H,23,28)(H,25,26,27)
• InChIKey: AQQXOKZXSHGTIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}-2-[(thiophen-2-ylmethyl)amino]benzamide
• IUPAC传统名: N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}-2-[(thiophen-2-ylmethyl)amino]benzamide
• 别名: N-[2-(3-pyridin-3-yl-1H-1,2,4-triazol-5-yl)ethyl]-2-[(2-thienylmethyl)amino]benzamide

理论计算性质

JChem

• Acid pKa: 7.985347
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6907065
• LogD (pH = 7.4): 3.601724
• Log P: 3.6989594
• 摩尔折射率: 126.4841 cm^3
• 极化性: 42.971935 Å^3
• 极化表面积: 95.59 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: 4
• 质子供体: 3
• Log P: 2.6
• LOG S: -4.37
• 极化表面积: 95.59 Å^2
• 可自由旋转的化学键: 8