N,6-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide

• ChemBase编号: 835442
• 分子式: C17H22N6O2S
• 平均质量: 374.46058
• 单一同位素质量: 374.15249497
• SMILES: c1(nnn(c1)CCN(C(=O)c1nc(ccc1)C)C)C(=O)N1CCSCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N(CCn1nnc(c1)C(=O)N1CCSCC1)C
• InChI: InChI=1S/C17H22N6O2S/c1-13-4-3-5-14(18-13)16(24)21(2)6-7-23-12-15(19-20-23)17(25)22-8-10-26-11-9-22/h3-5,12H,6-11H2,1-2H3
• InChIKey: ZWUICXIMRGXGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,6-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide
• IUPAC传统名: N,6-dimethyl-N-{2-[4-(thiomorpholine-4-carbonyl)-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide
• 别名: N,6-dimethyl-N-{2-[4-(thiomorpholin-4-ylcarbonyl)-1H-1,2,3-triazol-1-yl]ethyl}pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.46440405
• LogD (pH = 7.4): 0.46449178
• Log P: 0.46449292
• 摩尔折射率: 112.2017 cm^3
• 极化性: 37.691467 Å^3
• 极化表面积: 84.22 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: 5
• 质子供体: 0
• Log P: -1.73
• LOG S: -1.76
• 极化表面积: 84.22 Å^2
• 可自由旋转的化学键: 5