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

• ChemBase编号: 640047
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: n1(c(nc(n1)C(C)C)C(NS(=O)(=O)C)C)c1c(cncc1)C
• Canonical SMILES: CC(c1nc(nn1c1ccncc1C)C(C)C)NS(=O)(=O)C
• InChI: InChI=1S/C14H21N5O2S/c1-9(2)13-16-14(11(4)18-22(5,20)21)19(17-13)12-6-7-15-8-10(12)3/h6-9,11,18H,1-5H3
• InChIKey: AOEWBRZABXEKAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.299175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6262309
• LogD (pH = 7.4): 1.190487
• Log P: 1.617511
• 摩尔折射率: 85.643 cm^3
• 极化性: 33.68576 Å^3
• 极化表面积: 89.77 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: 1
• Log P: 0.98
• LOG S: -2.4
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4