2-{3-[1-ethyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine

• ChemBase编号: 328283
• 分子式: C19H23N5S
• 平均质量: 353.48442
• 单一同位素质量: 353.16741676
• SMILES: c1(nc(nn1CC)Cc1sccc1)C1CN(c2ncccc2)CCC1
• Canonical SMILES: CCn1nc(nc1C1CCCN(C1)c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C19H23N5S/c1-2-24-19(21-17(22-24)13-16-8-6-12-25-16)15-7-5-11-23(14-15)18-9-3-4-10-20-18/h3-4,6,8-10,12,15H,2,5,7,11,13-14H2,1H3
• InChIKey: ISCPMLFDCSQGCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[1-ethyl-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 2-{3-[2-ethyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}pyridine
• 别名: 2-{3-[1-ethyl-3-(2-thienylmethyl)-1H-1,2,4-triazol-5-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5061097
• LogD (pH = 7.4): 4.3749123
• Log P: 4.4191556
• 摩尔折射率: 113.7884 cm^3
• 极化性: 38.098267 Å^3
• 极化表面积: 46.84 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: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.15
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5