2,3-dimethyl-5-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide

• ChemBase编号: 626201
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: n1(c(nc(n1)C(C)C)c1cc(S(=O)(=O)N)c(c(c1)C)C)c1ncccc1
• Canonical SMILES: CC(c1nc(n(n1)c1ccccn1)c1cc(C)c(c(c1)S(=O)(=O)N)C)C
• InChI: InChI=1S/C18H21N5O2S/c1-11(2)17-21-18(23(22-17)16-7-5-6-8-20-16)14-9-12(3)13(4)15(10-14)26(19,24)25/h5-11H,1-4H3,(H2,19,24,25)
• InChIKey: MSFFTCMSYRHXID-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-[3-(propan-2-yl)-1-(pyridin-2-yl)-1H-1,2,4-triazol-5-yl]benzene-1-sulfonamide
• IUPAC传统名: 5-[5-isopropyl-2-(pyridin-2-yl)-1,2,4-triazol-3-yl]-2,3-dimethylbenzenesulfonamide
• 别名: 5-(3-isopropyl-1-pyridin-2-yl-1H-1,2,4-triazol-5-yl)-2,3-dimethylbenzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.238026
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.136232
• LogD (pH = 7.4): 4.1357293
• Log P: 4.1363063
• 摩尔折射率: 112.9181 cm^3
• 极化性: 39.47508 Å^3
• 极化表面积: 103.76 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: 2.87
• LOG S: -4.36
• 极化表面积: 103.76 Å^2
• 可自由旋转的化学键: 4