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

• ChemBase编号: 360973
• 分子式: C20H23FN4O
• 平均质量: 354.4212232
• 单一同位素质量: 354.1855896
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NC12CC3CC(C1)CC(C2)C3
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H23FN4O/c21-17-4-2-1-3-16(17)11-25-12-18(23-24-25)19(26)22-20-8-13-5-14(9-20)7-15(6-13)10-20/h1-4,12-15H,5-11H2,(H,22,26)
• InChIKey: HJFDKSPTZUNOTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.950411
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.438978
• LogD (pH = 7.4): 3.4389675
• Log P: 3.4389782
• 摩尔折射率: 107.3673 cm^3
• 极化性: 36.37597 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -5.21
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 4