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

• ChemBase编号: 458569
• 分子式: C14H18N6O3S
• 平均质量: 350.39612
• 单一同位素质量: 350.11610947
• SMILES: S(=O)(=O)(N1CCCC1)CCNC(=O)c1cnc(n2cnnc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)n1cnnc1)NCCS(=O)(=O)N1CCCC1
• InChI: InChI=1S/C14H18N6O3S/c21-14(15-5-8-24(22,23)20-6-1-2-7-20)12-3-4-13(16-9-12)19-10-17-18-11-19/h3-4,9-11H,1-2,5-8H2,(H,15,21)
• InChIKey: IJFLINPPAQCGSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(pyrrolidine-1-sulfonyl)ethyl]-6-(1,2,4-triazol-4-yl)pyridine-3-carboxamide
• 别名: N-[2-(pyrrolidin-1-ylsulfonyl)ethyl]-6-(4H-1,2,4-triazol-4-yl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.400907
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4747933
• LogD (pH = 7.4): -1.4743809
• Log P: -1.4743755
• 摩尔折射率: 99.9104 cm^3
• 极化性: 33.567947 Å^3
• 极化表面积: 110.08 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: 6
• 质子供体: 1
• Log P: -0.53
• LOG S: -2.61
• 极化表面积: 110.08 Å^2
• 可自由旋转的化学键: 5