1-(3,4-difluorophenyl)-5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazole

• ChemBase编号: 324061
• 分子式: C17H16F2N8
• 平均质量: 370.3593464
• 单一同位素质量: 370.14659899
• SMILES: c1(n(nc(n1)Cn1ncnc1)c1cc(c(cc1)F)F)Cc1c([nH]nc1C)C
• Canonical SMILES: Fc1cc(ccc1F)n1nc(nc1Cc1c(C)n[nH]c1C)Cn1ncnc1
• InChI: InChI=1S/C17H16F2N8/c1-10-13(11(2)24-23-10)6-17-22-16(7-26-9-20-8-21-26)25-27(17)12-3-4-14(18)15(19)5-12/h3-5,8-9H,6-7H2,1-2H3,(H,23,24)
• InChIKey: KGVOKHVBGPCOLL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.452776
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0767846
• LogD (pH = 7.4): 2.0802095
• Log P: 2.0802534
• 摩尔折射率: 108.8186 cm^3
• 极化性: 34.935696 Å^3
• 极化表面积: 90.1 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: 5
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.35
• 极化表面积: 90.1 Å^2
• 可自由旋转的化学键: 5