2-[3-(4-fluorophenoxymethyl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase编号: 712767
• 分子式: C16H21FN4O2
• 平均质量: 320.3619432
• 单一同位素质量: 320.16485415
• SMILES: c1(nc(nn1CCO)COc1ccc(F)cc1)CN1CCCC1
• Canonical SMILES: OCCn1nc(nc1CN1CCCC1)COc1ccc(cc1)F
• InChI: InChI=1S/C16H21FN4O2/c17-13-3-5-14(6-4-13)23-12-15-18-16(21(19-15)9-10-22)11-20-7-1-2-8-20/h3-6,22H,1-2,7-12H2
• InChIKey: NAMJIYQRFYFZLU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-fluorophenoxymethyl)-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC传统名: 2-[3-(4-fluorophenoxymethyl)-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-1-yl]ethanol
• 别名: 2-[3-[(4-fluorophenoxy)methyl]-5-(pyrrolidin-1-ylmethyl)-1H-1,2,4-triazol-1-yl]ethanol

理论计算性质

JChem

• Acid pKa: 15.381395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3761248
• LogD (pH = 7.4): 1.5226591
• Log P: 1.6017615
• 摩尔折射率: 96.6414 cm^3
• 极化性: 32.297 Å^3
• 极化表面积: 63.41 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: 1
• Log P: 1.44
• LOG S: -1.76
• 极化表面积: 63.41 Å^2
• 可自由旋转的化学键: 7