N-{1-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide

• ChemBase编号: 817481
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: c1(n(nc(n1)CC(C)C)c1ncccc1)C(NS(=O)(=O)C)C
• Canonical SMILES: CC(Cc1nn(c(n1)C(NS(=O)(=O)C)C)c1ccccn1)C
• InChI: InChI=1S/C14H21N5O2S/c1-10(2)9-12-16-14(11(3)18-22(4,20)21)19(17-12)13-7-5-6-8-15-13/h5-8,10-11,18H,9H2,1-4H3
• InChIKey: LBUXTTNFEIUPSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[3-(2-methylpropyl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]ethyl}methanesulfonamide
• IUPAC传统名: N-{1-[5-(2-methylpropyl)-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]ethyl}methanesulfonamide
• 别名: N-[1-(3-isobutyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 10.252659
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9355462
• LogD (pH = 7.4): 1.9350306
• Log P: 1.9355878
• 摩尔折射率: 85.4904 cm^3
• 极化性: 33.115158 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: 1.01
• LOG S: -2.42
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 5