N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

• ChemBase编号: 570236
• 分子式: C15H17FN4O2
• 平均质量: 304.3194832
• 单一同位素质量: 304.13355402
• SMILES: c1(C(=O)N(Cc2ccc(F)cc2)CC2OCCC2)ncn[nH]1
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1ncn[nH]1)CC1CCCO1
• InChI: InChI=1S/C15H17FN4O2/c16-12-5-3-11(4-6-12)8-20(9-13-2-1-7-22-13)15(21)14-17-10-18-19-14/h3-6,10,13H,1-2,7-9H2,(H,17,18,19)
• InChIKey: BGHNUEKNSHOVBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-N-(oxolan-2-ylmethyl)-2H-1,2,4-triazole-3-carboxamide
• 别名: N-(4-fluorobenzyl)-N-(tetrahydrofuran-2-ylmethyl)-1H-1,2,4-triazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 6.1579957
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4682544
• LogD (pH = 7.4): 0.4403915
• Log P: 1.5522115
• 摩尔折射率: 80.3522 cm^3
• 极化性: 29.456352 Å^3
• 极化表面积: 71.11 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: 1.67
• LOG S: -2.85
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5