[4-({4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol

• ChemBase编号: 762648
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: n1nc(cn1Cc1ccc(cc1)CO)CC(c1oc(cc1)C)C
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)CC(c1ccc(o1)C)C
• InChI: InChI=1S/C18H21N3O2/c1-13(18-8-3-14(2)23-18)9-17-11-21(20-19-17)10-15-4-6-16(12-22)7-5-15/h3-8,11,13,22H,9-10,12H2,1-2H3
• InChIKey: IFKHPQWNYBUHNF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-({4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• IUPAC传统名: [4-({4-[2-(5-methylfuran-2-yl)propyl]-1,2,3-triazol-1-yl}methyl)phenyl]methanol
• 别名: [4-({4-[2-(5-methyl-2-furyl)propyl]-1H-1,2,3-triazol-1-yl}methyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.021808
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.856501
• LogD (pH = 7.4): 2.8565054
• Log P: 2.8565054
• 摩尔折射率: 100.8275 cm^3
• 极化性: 33.662994 Å^3
• 极化表面积: 64.08 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: 2.65
• LOG S: -3.73
• 极化表面积: 64.08 Å^2
• 可自由旋转的化学键: 6