N-tert-butyl-2-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzene-1-sulfonamide

• ChemBase编号: 756118
• 分子式: C18H21N5O2S
• 平均质量: 371.45664
• 单一同位素质量: 371.14159594
• SMILES: S(=O)(=O)(c1c(c2c(n3cnnc3)ncc(c2)C)cccc1)NC(C)(C)C
• Canonical SMILES: Cc1cnc(c(c1)c1ccccc1S(=O)(=O)NC(C)(C)C)n1cnnc1
• InChI: InChI=1S/C18H21N5O2S/c1-13-9-15(17(19-10-13)23-11-20-21-12-23)14-7-5-6-8-16(14)26(24,25)22-18(2,3)4/h5-12,22H,1-4H3
• InChIKey: QKLNCPAQLCFSTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-tert-butyl-2-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzene-1-sulfonamide
• IUPAC传统名: N-tert-butyl-2-[5-methyl-2-(1,2,4-triazol-4-yl)pyridin-3-yl]benzenesulfonamide
• 别名: N-(tert-butyl)-2-[5-methyl-2-(4H-1,2,4-triazol-4-yl)pyridin-3-yl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 9.890036
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1861207
• LogD (pH = 7.4): 2.195675
• Log P: 2.197057
• 摩尔折射率: 113.4168 cm^3
• 极化性: 40.319565 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: 2.23
• LOG S: -3.81
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 4