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

• ChemBase编号: 623354
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)NCC1(OCCC1)C
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)NCC1(C)CCCO1
• InChI: InChI=1S/C17H22N4O2/c1-17(9-5-11-23-17)13-18-16(22)15-12-21(20-19-15)10-8-14-6-3-2-4-7-14/h2-4,6-7,12H,5,8-11,13H2,1H3,(H,18,22)
• InChIKey: KUFWBRUNZIPXOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-methyloxolan-2-yl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[(2-methyloxolan-2-yl)methyl]-1-(2-phenylethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-[(2-methyltetrahydro-2-furanyl)methyl]-1-(2-phenylethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.694773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1926963
• LogD (pH = 7.4): 2.1926773
• Log P: 2.1926968
• 摩尔折射率: 99.182 cm^3
• 极化性: 33.24939 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.99
• LOG S: -2.34
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6