2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1H-1,2,4-triazol-3-yl}acetamide

• ChemBase编号: 661598
• 分子式: C15H16ClFN4O
• 平均质量: 322.7651432
• 单一同位素质量: 322.09966705
• SMILES: n1(c(nc(n1)CC(=O)N)C1CCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1c(F)cccc1Cl)C1CCC1
• InChI: InChI=1S/C15H16ClFN4O/c16-11-5-2-6-12(17)10(11)8-21-15(9-3-1-4-9)19-14(20-21)7-13(18)22/h2,5-6,9H,1,3-4,7-8H2,(H2,18,22)
• InChIKey: CDTPZHBTFFOOKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1H-1,2,4-triazol-3-yl}acetamide
• IUPAC传统名: 2-{1-[(2-chloro-6-fluorophenyl)methyl]-5-cyclobutyl-1,2,4-triazol-3-yl}acetamide
• 别名: 2-[1-(2-chloro-6-fluorobenzyl)-5-cyclobutyl-1H-1,2,4-triazol-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 14.343687
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0059988
• LogD (pH = 7.4): 3.0061393
• Log P: 3.0061412
• 摩尔折射率: 93.0009 cm^3
• 极化性: 30.697958 Å^3
• 极化表面积: 73.8 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: 3
• 质子供体: 1
• Log P: 1.25
• LOG S: -2.62
• 极化表面积: 73.8 Å^2
• 可自由旋转的化学键: 5