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

• ChemBase编号: 643356
• 分子式: C17H18ClFN6O
• 平均质量: 376.8158232
• 单一同位素质量: 376.12146513
• SMILES: n1(c(nc(n1)CC(=O)N)CCn1ncc(c1)C)Cc1c(Cl)cccc1F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1c(F)cccc1Cl)CCn1ncc(c1)C
• InChI: InChI=1S/C17H18ClFN6O/c1-11-8-21-24(9-11)6-5-17-22-16(7-15(20)26)23-25(17)10-12-13(18)3-2-4-14(12)19/h2-4,8-9H,5-7,10H2,1H3,(H2,20,26)
• InChIKey: JCFOEGFDFWTFIH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.213071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5879772
• LogD (pH = 7.4): 2.5882392
• Log P: 2.5882425
• 摩尔折射率: 119.1436 cm^3
• 极化性: 35.848927 Å^3
• 极化表面积: 91.62 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: 4
• 质子供体: 1
• Log P: 1.03
• LOG S: -2.83
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 7