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

• ChemBase编号: 848359
• 分子式: C15H21N5O2S
• 平均质量: 335.42454
• 单一同位素质量: 335.14159594
• SMILES: n1(nc(nc1CCN(S(=O)(=O)C)C)C1CC1)c1ncccc1C
• Canonical SMILES: Cc1cccnc1n1nc(nc1CCN(S(=O)(=O)C)C)C1CC1
• InChI: InChI=1S/C15H21N5O2S/c1-11-5-4-9-16-15(11)20-13(8-10-19(2)23(3,21)22)17-14(18-20)12-6-7-12/h4-5,9,12H,6-8,10H2,1-3H3
• InChIKey: AEWFAWGOHFZEAR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.6752117
• LogD (pH = 7.4): 1.6753219
• Log P: 1.6753232
• 摩尔折射率: 89.2565 cm^3
• 极化性: 34.157406 Å^3
• 极化表面积: 80.98 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: 0
• Log P: 0.63
• LOG S: -2.19
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 5