N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 775837
• 分子式: C17H18N4O3
• 平均质量: 326.34982
• 单一同位素质量: 326.13789046
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCC(Cc1occc1)CO
• Canonical SMILES: OCC(Cc1ccco1)CNC(=O)c1nnn(c1)c1ccccc1
• InChI: InChI=1S/C17H18N4O3/c22-12-13(9-15-7-4-8-24-15)10-18-17(23)16-11-21(20-19-16)14-5-2-1-3-6-14/h1-8,11,13,22H,9-10,12H2,(H,18,23)
• InChIKey: OCPSRWCRRKWNBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-[2-(furan-2-ylmethyl)-3-hydroxypropyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• 别名: N-[3-(2-furyl)-2-(hydroxymethyl)propyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.633489
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.470248
• LogD (pH = 7.4): 1.4702258
• Log P: 1.4702482
• 摩尔折射率: 89.1948 cm^3
• 极化性: 33.831966 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.25
• LOG S: -2.65
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 7