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

• ChemBase编号: 683792
• 分子式: C15H17ClFN5O
• 平均质量: 337.7797832
• 单一同位素质量: 337.11056609
• SMILES: n1(c(nc(n1)CC(=O)N)C1CNCC1)Cc1c(Cl)cccc1F
• Canonical SMILES: NC(=O)Cc1nc(n(n1)Cc1c(F)cccc1Cl)C1CCNC1
• InChI: InChI=1S/C15H17ClFN5O/c16-11-2-1-3-12(17)10(11)8-22-15(9-4-5-19-7-9)20-14(21-22)6-13(18)23/h1-3,9,19H,4-8H2,(H2,18,23)
• InChIKey: UULMVJJYRVCTQK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.403531
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7463893
• LogD (pH = 7.4): -1.2986448
• Log P: 1.6126348
• 摩尔折射率: 96.6773 cm^3
• 极化性: 32.226517 Å^3
• 极化表面积: 85.83 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: 4
• 质子供体: 2
• Log P: 0.13
• LOG S: -3.08
• 极化表面积: 85.83 Å^2
• 可自由旋转的化学键: 5