3-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-N-[2-(methylsulfanyl)phenyl]propanamide

• ChemBase编号: 555552
• 分子式: C20H21N5OS
• 平均质量: 379.47864
• 单一同位素质量: 379.14668132
• SMILES: n1(nc(nc1CCC(=O)Nc1c(SC)cccc1)C1CC1)c1ncccc1
• Canonical SMILES: CSc1ccccc1NC(=O)CCc1nc(nn1c1ccccn1)C1CC1
• InChI: InChI=1S/C20H21N5OS/c1-27-16-7-3-2-6-15(16)22-19(26)12-11-18-23-20(14-9-10-14)24-25(18)17-8-4-5-13-21-17/h2-8,13-14H,9-12H2,1H3,(H,22,26)
• InChIKey: ZWWHTFSWKPGKIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-cyclopropyl-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]-N-[2-(methylsulfanyl)phenyl]propanamide
• IUPAC传统名: 3-[5-cyclopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-N-[2-(methylsulfanyl)phenyl]propanamide
• 别名: 3-(3-cyclopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-N-[2-(methylthio)phenyl]propanamide

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.27
• LOG S: -3.9
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7

JChem

• 质子供体: 1
• LogD (pH = 5.5): 4.095474
• LogD (pH = 7.4): 4.0955176
• Log P: 4.095519
• 摩尔折射率: 110.1442 cm^3
• 极化性: 40.87503 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 13.13606
• 质子受体: 4