2-{5-[(oxan-2-ylmethoxy)methyl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}pyridine

• ChemBase编号: 820014
• 分子式: C19H22N4O2S
• 平均质量: 370.46858
• 单一同位素质量: 370.14634696
• SMILES: n1(c(nc(n1)Cc1sccc1)COCC1OCCCC1)c1ncccc1
• Canonical SMILES: C1CCC(OC1)COCc1nc(nn1c1ccccn1)Cc1cccs1
• InChI: InChI=1S/C19H22N4O2S/c1-3-9-20-18(8-1)23-19(14-24-13-15-6-2-4-10-25-15)21-17(22-23)12-16-7-5-11-26-16/h1,3,5,7-9,11,15H,2,4,6,10,12-14H2
• InChIKey: DUGNRPXYSQJQNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.661918
• LogD (pH = 7.4): 3.661945
• Log P: 3.6619456
• 摩尔折射率: 101.7364 cm^3
• 极化性: 38.527733 Å^3
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.38
• LOG S: -3.93
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 7