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

• ChemBase编号: 443231
• 分子式: C20H22FN5O3
• 平均质量: 399.4187832
• 单一同位素质量: 399.17066781
• SMILES: c1(nnn(c1)CCNCc1c(c(OC)ccc1)O)C(=O)NCc1ccc(F)cc1
• Canonical SMILES: COc1cccc(c1O)CNCCn1nnc(c1)C(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C20H22FN5O3/c1-29-18-4-2-3-15(19(18)27)12-22-9-10-26-13-17(24-25-26)20(28)23-11-14-5-7-16(21)8-6-14/h2-8,13,22,27H,9-12H2,1H3,(H,23,28)
• InChIKey: QVJSBYREYFCWRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.682003
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -0.8603318
• LogD (pH = 7.4): 0.46081698
• Log P: 1.5347097
• 摩尔折射率: 117.5316 cm^3
• 极化性: 39.94113 Å^3
• 极化表面积: 101.3 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: 7
• 质子供体: 3
• Log P: 1.69
• LOG S: -3.97
• 极化表面积: 101.3 Å^2
• 可自由旋转的化学键: 8