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

• ChemBase编号: 450996
• 分子式: C16H17ClFN5O2
• 平均质量: 365.7898832
• 单一同位素质量: 365.10548071
• SMILES: c1(nnn(c1)Cc1c(cc(cc1)F)Cl)C(=O)N[C@@H]1C(=O)NCCCC1
• Canonical SMILES: O=C1NCCCC[C@@H]1NC(=O)c1nnn(c1)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C16H17ClFN5O2/c17-12-7-11(18)5-4-10(12)8-23-9-14(21-22-23)16(25)20-13-3-1-2-6-19-15(13)24/h4-5,7,9,13H,1-3,6,8H2,(H,19,24)(H,20,25)/t13-/m0/s1
• InChIKey: GIFMGYOQNFWADT-ZDUSSCGKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.765839
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9086553
• LogD (pH = 7.4): 1.9086391
• Log P: 1.9086556
• 摩尔折射率: 101.2461 cm^3
• 极化性: 33.715385 Å^3
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -3.17
• 极化表面积: 88.91 Å^2
• 可自由旋转的化学键: 4