4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide

• ChemBase编号: 528562
• 分子式: C22H25N3OS
• 平均质量: 379.5184
• 单一同位素质量: 379.17183344
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(Cc2cc(SC)ccc2)C)cc1
• Canonical SMILES: CSc1cccc(c1)CN(C(=O)c1ccc(cc1)Cn1nc(cc1C)C)C
• InChI: InChI=1S/C22H25N3OS/c1-16-12-17(2)25(23-16)15-18-8-10-20(11-9-18)22(26)24(3)14-19-6-5-7-21(13-19)27-4/h5-13H,14-15H2,1-4H3
• InChIKey: BYRCRYDYEXPHQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-{[3-(methylsulfanyl)phenyl]methyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[3-(methylthio)benzyl]benzamide

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 3.18
• LOG S: -4.68
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 2

JChem

• LogD (pH = 5.5): 4.104425
• LogD (pH = 7.4): 4.107158
• Log P: 4.107193
• 摩尔折射率: 125.5585 cm^3
• 极化性: 43.010357 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 2
• 质子供体: 0