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

• ChemBase编号: 794404
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: c1(n(nc(n1)C)c1nccc(c1)C)C(N(S(=O)(=O)C)c1ccccc1)C
• Canonical SMILES: Cc1ccnc(c1)n1nc(nc1C(N(S(=O)(=O)C)c1ccccc1)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-13-10-11-19-17(12-13)22-18(20-15(3)21-22)14(2)23(26(4,24)25)16-8-6-5-7-9-16/h5-12,14H,1-4H3
• InChIKey: AIUBDYDDRFQPQQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9452372
• LogD (pH = 7.4): 2.9454153
• Log P: 2.9454176
• 摩尔折射率: 101.4294 cm^3
• 极化性: 38.914654 Å^3
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.69
• 极化表面积: 80.98 Å^2
• 可自由旋转的化学键: 4