4-(1H-imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide

• ChemBase编号: 352637
• 分子式: C22H20N4OS
• 平均质量: 388.4854
• 单一同位素质量: 388.13578228
• SMILES: N(C(=O)c1ccc(n2cncc2)cc1)(Cc1sc(cc1)C)Cc1ncccc1
• Canonical SMILES: Cc1ccc(s1)CN(C(=O)c1ccc(cc1)n1ccnc1)Cc1ccccn1
• InChI: InChI=1S/C22H20N4OS/c1-17-5-10-21(28-17)15-26(14-19-4-2-3-11-24-19)22(27)18-6-8-20(9-7-18)25-13-12-23-16-25/h2-13,16H,14-15H2,1H3
• InChIKey: UGRFOLGOQNQMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
• IUPAC传统名: 4-(imidazol-1-yl)-N-[(5-methylthiophen-2-yl)methyl]-N-(pyridin-2-ylmethyl)benzamide
• 别名: 4-(1H-imidazol-1-yl)-N-[(5-methyl-2-thienyl)methyl]-N-(pyridin-2-ylmethyl)benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4128935
• LogD (pH = 7.4): 3.8731146
• Log P: 3.9058907
• 摩尔折射率: 121.3705 cm^3
• 极化性: 42.62564 Å^3
• 极化表面积: 51.02 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: 0
• Log P: 2.35
• LOG S: -2.74
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6