N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide

• ChemBase编号: 839235
• 分子式: C22H26N4OS
• 平均质量: 394.53304
• 单一同位素质量: 394.18273247
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)c1ccc(CSc2ncccc2)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)c1ccc(cc1)CSc1ccccn1)C
• InChI: InChI=1S/C22H26N4OS/c1-4-13-26-17(3)20(16(2)25-26)14-24-22(27)19-10-8-18(9-11-19)15-28-21-7-5-6-12-23-21/h5-12H,4,13-15H2,1-3H3,(H,24,27)
• InChIKey: AVGJNMLLCKPLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• IUPAC传统名: N-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-4-[(pyridin-2-ylsulfanyl)methyl]benzamide
• 别名: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-4-[(pyridin-2-ylthio)methyl]benzamide

理论计算性质

JChem

• Acid pKa: 14.81309
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.030694
• LogD (pH = 7.4): 4.0357895
• Log P: 4.035855
• 摩尔折射率: 128.1402 cm^3
• 极化性: 43.963352 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.65
• LOG S: -5.19
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8