1-(3-chloro-4-fluorophenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 493450
• 分子式: C16H14ClFN8
• 平均质量: 372.7873632
• 单一同位素质量: 372.10139839
• SMILES: n1(c(nc(n1)Cn1ncnc1)CCn1nccc1)c1cc(c(cc1)F)Cl
• Canonical SMILES: Clc1cc(ccc1F)n1nc(nc1CCn1cccn1)Cn1ncnc1
• InChI: InChI=1S/C16H14ClFN8/c17-13-8-12(2-3-14(13)18)26-16(4-7-24-6-1-5-20-24)22-15(23-26)9-25-11-19-10-21-25/h1-3,5-6,8,10-11H,4,7,9H2
• InChIKey: BTKVZPOCJYYFQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chloro-4-fluorophenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole
• IUPAC传统名: 1-(3-chloro-4-fluorophenyl)-5-[2-(pyrazol-1-yl)ethyl]-3-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
• 别名: 1-(3-chloro-4-fluorophenyl)-5-[2-(1H-pyrazol-1-yl)ethyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2442908
• LogD (pH = 7.4): 2.2446864
• Log P: 2.2446914
• 摩尔折射率: 118.3582 cm^3
• 极化性: 35.390923 Å^3
• 极化表面积: 79.24 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: 5
• 质子供体: 0
• Log P: 1.91
• LOG S: -3.55
• 极化表面积: 79.24 Å^2
• 可自由旋转的化学键: 6