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

• ChemBase编号: 346331
• 分子式: C16H16ClFN6O
• 平均质量: 362.7892432
• 单一同位素质量: 362.10581506
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)NCCCn1cncc1
• Canonical SMILES: Fc1ccc(c(c1)Cl)Cn1nnc(c1)C(=O)NCCCn1cncc1
• InChI: InChI=1S/C16H16ClFN6O/c17-14-8-13(18)3-2-12(14)9-24-10-15(21-22-24)16(25)20-4-1-6-23-7-5-19-11-23/h2-3,5,7-8,10-11H,1,4,6,9H2,(H,20,25)
• InChIKey: KYHBVHICIQXIGX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.722121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3856666
• LogD (pH = 7.4): 1.8498194
• Log P: 1.918503
• 摩尔折射率: 103.3612 cm^3
• 极化性: 34.06513 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: 1.6
• LOG S: -4.82
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 7