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

• ChemBase编号: 747942
• 分子式: C18H21N5OS
• 平均质量: 355.45724
• 单一同位素质量: 355.14668132
• SMILES: c1(nnc([nH]1)C)C(NC(=O)c1cc(NCc2sc(cc2)C)ccc1)C
• Canonical SMILES: Cc1ccc(s1)CNc1cccc(c1)C(=O)NC(c1nnc([nH]1)C)C
• InChI: InChI=1S/C18H21N5OS/c1-11-7-8-16(25-11)10-19-15-6-4-5-14(9-15)18(24)20-12(2)17-21-13(3)22-23-17/h4-9,12,19H,10H2,1-3H3,(H,20,24)(H,21,22,23)
• InChIKey: KJLLXPSDGRPSLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.255964
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 2.2125823
• LogD (pH = 7.4): 2.2135503
• Log P: 2.2141025
• 摩尔折射率: 102.8309 cm^3
• 极化性: 37.13775 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.89
• LOG S: -3.4
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 6