N-[(4-fluorophenyl)methyl]-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 550957
• 分子式: C22H24FN5O5
• 平均质量: 457.4548632
• 单一同位素质量: 457.17614711
• SMILES: c1(nnn(c1)CCNC(=O)c1c(c(c(cc1)OC)OC)OC)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)NCCn1nnc(c1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C22H24FN5O5/c1-31-18-9-8-16(19(32-2)20(18)33-3)21(29)24-10-11-28-13-17(26-27-28)22(30)25-12-14-4-6-15(23)7-5-14/h4-9,13H,10-12H2,1-3H3,(H,24,29)(H,25,30)
• InChIKey: ZZCGEGGIMPNNFG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-1-{2-[(2,3,4-trimethoxyphenyl)formamido]ethyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(4-fluorobenzyl)-1-{2-[(2,3,4-trimethoxybenzoyl)amino]ethyl}-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.706375
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.7505947
• LogD (pH = 7.4): 1.7505763
• Log P: 1.7505952
• 摩尔折射率: 129.2042 cm^3
• 极化性: 44.01783 Å^3
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.64
• LOG S: -5.67
• 极化表面积: 116.6 Å^2
• 可自由旋转的化学键: 7