2-cyclopropyl-5-[1-(2-fluorophenyl)-3-(1H-1,2,4-triazol-1-ylmethyl)-1H-1,2,4-triazol-5-yl]pyrimidine

• ChemBase编号: 661094
• 分子式: C18H15FN8
• 平均质量: 362.3637032
• 单一同位素质量: 362.14037074
• SMILES: n1(c(nc(n1)Cn1ncnc1)c1cnc(nc1)C1CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1nc(nc1c1cnc(nc1)C1CC1)Cn1cncn1
• InChI: InChI=1S/C18H15FN8/c19-14-3-1-2-4-15(14)27-18(13-7-21-17(22-8-13)12-5-6-12)24-16(25-27)9-26-11-20-10-23-26/h1-4,7-8,10-12H,5-6,9H2
• InChIKey: UFIKVUXKGSJDHT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 1.77
• LOG S: -3.35
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 0

JChem

• 摩尔折射率: 119.8005 cm^3
• 极化性: 36.69527 Å^3
• 极化表面积: 87.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6075482
• LogD (pH = 7.4): 2.607776
• Log P: 2.6077788