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

• ChemBase编号: 389862
• 分子式: C21H22FN5O3
• 平均质量: 411.4294832
• 单一同位素质量: 411.17066781
• SMILES: c1(nnn(c1)CCNC(=O)Cc1c(OC)cccc1)C(=O)NCc1c(F)cccc1
• Canonical SMILES: COc1ccccc1CC(=O)NCCn1nnc(c1)C(=O)NCc1ccccc1F
• InChI: InChI=1S/C21H22FN5O3/c1-30-19-9-5-3-6-15(19)12-20(28)23-10-11-27-14-18(25-26-27)21(29)24-13-16-7-2-4-8-17(16)22/h2-9,14H,10-13H2,1H3,(H,23,28)(H,24,29)
• InChIKey: ZXZINUIUMGMGQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.607006
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0461028
• LogD (pH = 7.4): 2.0460792
• Log P: 2.0461032
• 摩尔折射率: 120.3292 cm^3
• 极化性: 40.94784 Å^3
• 极化表面积: 98.14 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: 6
• 质子供体: 2
• Log P: 1.8
• LOG S: -5.18
• 极化表面积: 98.14 Å^2
• 可自由旋转的化学键: 8