2-(1H-imidazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 482977
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: C(=O)(N(Cc1sc(cc1)C)Cc1ncccc1)c1c(c2ncc[nH]2)cccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccccc1c1[nH]ccn1)Cc1ccccn1
• InChI: InChI=1S/C22H20N4OS/c1-16-9-10-18(28-16)15-26(14-17-6-4-5-11-23-17)22(27)20-8-3-2-7-19(20)21-24-12-13-25-21/h2-13H,14-15H2,1H3,(H,24,25)
• InChIKey: TXPRQBGZOZBKRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-imidazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 2-(1H-imidazol-2-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 2-(1H-imidazol-2-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 12.3538475
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.4659393
• LogD (pH = 7.4): 4.0298743
• Log P: 4.0490265
• 摩尔折射率: 121.4785 cm^3
• 极化性: 42.62377 Å^3
• 极化表面积: 61.88 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: 1
• Log P: 1.7
• LOG S: -2.18
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6