N-[(4-fluorophenyl)methyl]-1-[2-({[4-(propan-2-yl)phenyl]methyl}amino)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 414402
• 分子式: C22H26FN5O
• 平均质量: 395.4731432
• 单一同位素质量: 395.2121387
• SMILES: c1(nnn(c1)CCNCc1ccc(cc1)C(C)C)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CNC(=O)c1nnn(c1)CCNCc1ccc(cc1)C(C)C
• InChI: InChI=1S/C22H26FN5O/c1-16(2)19-7-3-17(4-8-19)13-24-11-12-28-15-21(26-27-28)22(29)25-14-18-5-9-20(23)10-6-18/h3-10,15-16,24H,11-14H2,1-2H3,(H,25,29)
• InChIKey: FRKVERZTJJBMGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-[2-({[4-(propan-2-yl)phenyl]methyl}amino)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-(2-{[(4-isopropylphenyl)methyl]amino}ethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-1-{2-[(4-isopropylbenzyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.709803
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.914108
• LogD (pH = 7.4): 2.384833
• Log P: 3.9526505
• 摩尔折射率: 123.2783 cm^3
• 极化性: 42.20087 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.94
• LOG S: -5.69
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 8