3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole

• ChemBase编号: 859326
• 分子式: C18H20FN5
• 平均质量: 325.3833032
• 单一同位素质量: 325.17027389
• SMILES: n1c(nn(c1CCCc1c[nH]nc1)Cc1ccc(F)cc1)C1CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(nc1CCCc1c[nH]nc1)C1CC1
• InChI: InChI=1S/C18H20FN5/c19-16-8-4-13(5-9-16)12-24-17(22-18(23-24)15-6-7-15)3-1-2-14-10-20-21-11-14/h4-5,8-11,15H,1-3,6-7,12H2,(H,20,21)
• InChIKey: VQVZHZWHIXVUGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-[(4-fluorophenyl)methyl]-5-[3-(1H-pyrazol-4-yl)propyl]-1,2,4-triazole
• 别名: 3-cyclopropyl-1-(4-fluorobenzyl)-5-[3-(1H-pyrazol-4-yl)propyl]-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 15.663468
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9343126
• LogD (pH = 7.4): 3.9348965
• Log P: 3.9349039
• 摩尔折射率: 103.0401 cm^3
• 极化性: 33.764095 Å^3
• 极化表面积: 59.39 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: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -3.43
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7