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

• ChemBase编号: 737759
• 分子式: C19H20N4OS
• 平均质量: 352.4533
• 单一同位素质量: 352.13578228
• SMILES: n1(nc(cc1C)C)c1ccc(C(=O)NCCSc2ncccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)c1ccc(cc1)C(=O)NCCSc1ccccn1
• InChI: InChI=1S/C19H20N4OS/c1-14-13-15(2)23(22-14)17-8-6-16(7-9-17)19(24)21-11-12-25-18-5-3-4-10-20-18/h3-10,13H,11-12H2,1-2H3,(H,21,24)
• InChIKey: FCJLKPNQHQHFJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• IUPAC传统名: 4-(3,5-dimethylpyrazol-1-yl)-N-[2-(pyridin-2-ylsulfanyl)ethyl]benzamide
• 别名: 4-(3,5-dimethyl-1H-pyrazol-1-yl)-N-[2-(2-pyridinylthio)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.401194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.006464
• LogD (pH = 7.4): 3.0112882
• Log P: 3.01135
• 摩尔折射率: 103.3437 cm^3
• 极化性: 39.202843 Å^3
• 极化表面积: 59.81 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: 3
• 质子供体: 1
• Log P: 3.17
• LOG S: -4.48
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 6