N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide

• ChemBase编号: 400933
• 分子式: C22H23N5OS
• 平均质量: 405.51592
• 单一同位素质量: 405.16233138
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC(=O)CSc1nc2c([nH]1)ccc(c2)C)C
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1)C)CSc1nc2c([nH]1)ccc(c2)C
• InChI: InChI=1S/C22H23N5OS/c1-14-9-10-19-20(11-14)26-22(25-19)29-13-21(28)24-15(2)18-12-23-27(16(18)3)17-7-5-4-6-8-17/h4-12,15H,13H2,1-3H3,(H,24,28)(H,25,26)
• InChIKey: JUBLCCFONXFVJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• IUPAC传统名: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]-2-[(5-methyl-1H-1,3-benzodiazol-2-yl)sulfanyl]acetamide
• 别名: 2-[(5-methyl-1H-benzimidazol-2-yl)thio]-N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 10.663185
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.043742
• LogD (pH = 7.4): 4.094305
• Log P: 4.0952034
• 摩尔折射率: 117.7358 cm^3
• 极化性: 46.50521 Å^3
• 极化表面积: 75.6 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: 4
• 质子供体: 2
• Log P: 4.22
• LOG S: -6.62
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 6