N-[2-(pyridin-2-ylsulfanyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide

• ChemBase编号: 569806
• 分子式: C15H14N6OS
• 平均质量: 326.37626
• 单一同位素质量: 326.0949801
• SMILES: n1(c2ncc(C(=O)NCCSc3ncccc3)cc2)cnnc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCSc1ccccn1
• InChI: InChI=1S/C15H14N6OS/c22-15(17-7-8-23-14-3-1-2-6-16-14)12-4-5-13(18-9-12)21-10-19-20-11-21/h1-6,9-11H,7-8H2,(H,17,22)
• InChIKey: CRXCLDPGMFMPQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyridin-2-ylsulfanyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(pyridin-2-ylsulfanyl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(pyridin-2-ylthio)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.4075165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7701088
• LogD (pH = 7.4): 0.7740474
• Log P: 0.7740978
• 摩尔折射率: 101.562 cm^3
• 极化性: 33.264187 Å^3
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.6
• LOG S: -2.09
• 极化表面积: 85.59 Å^2
• 可自由旋转的化学键: 6