1-[(2-chloro-4-fluorophenyl)methyl]-N-[4-(1H-pyrazol-1-yl)butan-2-yl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 481087
• 分子式: C17H18ClFN6O
• 平均质量: 376.8158232
• 单一同位素质量: 376.12146513
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NC(CCn1nccc1)C
• Canonical SMILES: CC(NC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F)CCn1cccn1
• InChI: InChI=1S/C17H18ClFN6O/c1-12(5-8-24-7-2-6-20-24)21-17(26)16-11-25(23-22-16)10-13-3-4-14(19)9-15(13)18/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,21,26)
• InChIKey: RCKOAMHLDSYGKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.836507
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6575956
• LogD (pH = 7.4): 2.6577163
• Log P: 2.6577322
• 摩尔折射率: 118.8319 cm^3
• 极化性: 35.88353 Å^3
• 极化表面积: 77.63 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: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -5.23
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7