1-[(2-fluorophenyl)methyl]-N-{spiro[2.5]octan-1-ylmethyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 450657
• 分子式: C19H23FN4O
• 平均质量: 342.4105232
• 单一同位素质量: 342.1855896
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCC1C2(C1)CCCCC2
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCC1CC21CCCCC2
• InChI: InChI=1S/C19H23FN4O/c20-16-7-3-2-6-14(16)12-24-13-17(22-23-24)18(25)21-11-15-10-19(15)8-4-1-5-9-19/h2-3,6-7,13,15H,1,4-5,8-12H2,(H,21,25)
• InChIKey: BSFBOVGJQDLVEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-{spiro[2.5]octan-1-ylmethyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-{spiro[2.5]octan-1-ylmethyl}-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-(spiro[2.5]oct-1-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.718903
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.585195
• LogD (pH = 7.4): 3.585177
• Log P: 3.5851953
• 摩尔折射率: 104.717 cm^3
• 极化性: 35.26016 Å^3
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.59
• LOG S: -5.75
• 极化表面积: 59.81 Å^2
• 可自由旋转的化学键: 5