5-chloro-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyridine-2-carboxamide

• ChemBase编号: 670612
• 分子式: C10H10ClN5OS
• 平均质量: 283.7373
• 单一同位素质量: 283.02945865
• SMILES: n1[nH]c(cn1)SCCNC(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCSc1cnn[nH]1
• InChI: InChI=1S/C10H10ClN5OS/c11-7-1-2-8(13-5-7)10(17)12-3-4-18-9-6-14-16-15-9/h1-2,5-6H,3-4H2,(H,12,17)(H,14,15,16)
• InChIKey: QSGDVCWHMDRPEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-[2-(1H-1,2,3-triazol-5-ylsulfanyl)ethyl]pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-[2-(3H-1,2,3-triazol-4-ylsulfanyl)ethyl]pyridine-2-carboxamide
• 别名: 5-chloro-N-[2-(1H-1,2,3-triazol-5-ylthio)ethyl]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 7.563878
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9989925
• LogD (pH = 7.4): 0.78308123
• Log P: 1.0026366
• 摩尔折射率: 70.6578 cm^3
• 极化性: 26.532564 Å^3
• 极化表面积: 83.56 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: 4
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.37
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5