N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide

• ChemBase编号: 583526
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: n1nc(cn1CCNC(=O)c1cc(NCc2c(ccs2)C)ccc1)C
• Canonical SMILES: Cc1nnn(c1)CCNC(=O)c1cccc(c1)NCc1sccc1C
• InChI: InChI=1S/C18H21N5OS/c1-13-6-9-25-17(13)11-20-16-5-3-4-15(10-16)18(24)19-7-8-23-12-14(2)21-22-23/h3-6,9-10,12,20H,7-8,11H2,1-2H3,(H,19,24)
• InChIKey: MNFRHBRUWMLOJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• IUPAC传统名: N-[2-(4-methyl-1,2,3-triazol-1-yl)ethyl]-3-{[(3-methylthiophen-2-yl)methyl]amino}benzamide
• 别名: 3-{[(3-methyl-2-thienyl)methyl]amino}-N-[2-(4-methyl-1H-1,2,3-triazol-1-yl)ethyl]benzamide

理论计算性质

JChem

• 摩尔折射率: 112.7115 cm^3
• 极化性: 37.133507 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.099752
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6503503
• LogD (pH = 7.4): 2.6511807
• Log P: 2.6511915

Provided by Chembridge

• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 3
• 质子供体: 2
• Log P: 2.43
• LOG S: -3.86