4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzamide

• ChemBase编号: 848457
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)NCCSc2n(ccn2)C)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)NCCSc1nccn1C
• InChI: InChI=1S/C19H23N5OS/c1-14-12-15(2)24(22-14)13-16-4-6-17(7-5-16)18(25)20-9-11-26-19-21-8-10-23(19)3/h4-8,10,12H,9,11,13H2,1-3H3,(H,20,25)
• InChIKey: IAYZUFPIRFRRPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}benzamide
• IUPAC传统名: 4-[(3,5-dimethylpyrazol-1-yl)methyl]-N-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}benzamide
• 别名: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}benzamide

理论计算性质

JChem

• Acid pKa: 15.049906
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3101273
• LogD (pH = 7.4): 2.4876142
• Log P: 2.4905355
• 摩尔折射率: 117.6662 cm^3
• 极化性: 39.765636 Å^3
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.51
• LOG S: -4.04
• 极化表面积: 64.74 Å^2
• 可自由旋转的化学键: 7