N-(3,3-diphenylpropyl)-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 415013
• 分子式: C25H23FN4O
• 平均质量: 414.4747232
• 单一同位素质量: 414.1855896
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCC(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C25H23FN4O/c26-23-14-8-7-13-21(23)17-30-18-24(28-29-30)25(31)27-16-15-22(19-9-3-1-4-10-19)20-11-5-2-6-12-20/h1-14,18,22H,15-17H2,(H,27,31)
• InChIKey: RGEXASVQHZHNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,3-diphenylpropyl)-1-[(2-fluorophenyl)methyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,3-diphenylpropyl)-1-[(2-fluorophenyl)methyl]-1,2,3-triazole-4-carboxamide
• 别名: N-(3,3-diphenylpropyl)-1-(2-fluorobenzyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.72236
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 5.2260976
• LogD (pH = 7.4): 5.2260795
• Log P: 5.226098
• 摩尔折射率: 130.3627 cm^3
• 极化性: 44.816948 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.54
• LOG S: -7.09
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 8