5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 693787
• 分子式: C11H12ClN5OS
• 平均质量: 297.76388
• 单一同位素质量: 297.04510871
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1ncc(cc1)Cl
• Canonical SMILES: Clc1ccc(nc1)C(=O)NCCSc1[nH]nc(n1)C
• InChI: InChI=1S/C11H12ClN5OS/c1-7-15-11(17-16-7)19-5-4-13-10(18)9-3-2-8(12)6-14-9/h2-3,6H,4-5H2,1H3,(H,13,18)(H,15,16,17)
• InChIKey: LSKLDLWLJHOAFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)sulfanyl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: 5-chloro-N-{2-[(5-methyl-2H-1,2,4-triazol-3-yl)sulfanyl]ethyl}pyridine-2-carboxamide
• 别名: 5-chloro-N-{2-[(3-methyl-1H-1,2,4-triazol-5-yl)thio]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7592252
• LogD (pH = 7.4): 1.7157441
• Log P: 1.7598253
• 摩尔折射率: 76.3193 cm^3
• 极化性: 28.28857 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: 1.44
• LOG S: -2.6
• 极化表面积: 83.56 Å^2
• 可自由旋转的化学键: 5