2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol

• ChemBase编号: 839423
• 分子式: C17H20N6O2S
• 平均质量: 372.4447
• 单一同位素质量: 372.13684491
• SMILES: c1(nc(nn1CCO)Cc1sccc1)c1cnc(nc1)N1CCOCC1
• Canonical SMILES: OCCn1nc(nc1c1cnc(nc1)N1CCOCC1)Cc1cccs1
• InChI: InChI=1S/C17H20N6O2S/c24-6-3-23-16(20-15(21-23)10-14-2-1-9-26-14)13-11-18-17(19-12-13)22-4-7-25-8-5-22/h1-2,9,11-12,24H,3-8,10H2
• InChIKey: VVYQTTBZGUZCKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-(thiophen-2-ylmethyl)-1H-1,2,4-triazol-1-yl}ethan-1-ol
• IUPAC传统名: 2-{5-[2-(morpholin-4-yl)pyrimidin-5-yl]-3-(thiophen-2-ylmethyl)-1,2,4-triazol-1-yl}ethanol
• 别名: 2-[5-(2-morpholin-4-ylpyrimidin-5-yl)-3-(2-thienylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.383664
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.8248733
• LogD (pH = 7.4): 1.8250109
• Log P: 1.8250127
• 摩尔折射率: 121.879 cm^3
• 极化性: 37.490772 Å^3
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -3.21
• 极化表面积: 89.19 Å^2
• 可自由旋转的化学键: 6