4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

• ChemBase编号: 373897
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N(C(c2nccs2)C)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N(C(c1nccs1)C)C
• InChI: InChI=1S/C19H22N4OS/c1-13-11-14(2)23(21-13)12-16-5-7-17(8-6-16)19(24)22(4)15(3)18-20-9-10-25-18/h5-11,15H,12H2,1-4H3
• InChIKey: YRQCHWYTAGADDR-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-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-methyl-N-[1-(1,3-thiazol-2-yl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7767644
• LogD (pH = 7.4): 2.7796624
• Log P: 2.7796996
• 摩尔折射率: 111.8289 cm^3
• 极化性: 37.743114 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.77
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5