1-{4-[3-cyclopropyl-5-(pyridin-2-yl)-1H-1,2,4-triazol-1-yl]phenyl}-N-methylmethanesulfonamide

• ChemBase编号: 507730
• 分子式: C18H19N5O2S
• 平均质量: 369.44076
• 单一同位素质量: 369.12594587
• SMILES: n1c(n(nc1C1CC1)c1ccc(CS(=O)(=O)NC)cc1)c1ncccc1
• Canonical SMILES: CNS(=O)(=O)Cc1ccc(cc1)n1nc(nc1c1ccccn1)C1CC1
• InChI: InChI=1S/C18H19N5O2S/c1-19-26(24,25)12-13-5-9-15(10-6-13)23-18(16-4-2-3-11-20-16)21-17(22-23)14-7-8-14/h2-6,9-11,14,19H,7-8,12H2,1H3
• InChIKey: DHVKJMBUHLGEOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.323199
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5088394
• LogD (pH = 7.4): 2.508798
• Log P: 2.5088453
• 摩尔折射率: 109.8321 cm^3
• 极化性: 39.605938 Å^3
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.53
• LOG S: -3.2
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5