1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazole

• ChemBase编号: 792430
• 分子式: C17H23N5O
• 平均质量: 313.39742
• 单一同位素质量: 313.19026038
• SMILES: c1(c(nn(c1)CC)C)Cn1nnc(c1)CC(c1oc(cc1)C)C
• Canonical SMILES: CCn1nc(c(c1)Cn1nnc(c1)CC(c1ccc(o1)C)C)C
• InChI: InChI=1S/C17H23N5O/c1-5-21-9-15(14(4)19-21)10-22-11-16(18-20-22)8-12(2)17-7-6-13(3)23-17/h6-7,9,11-12H,5,8,10H2,1-4H3
• InChIKey: IAKMKIBCMCIULE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(5-methylfuran-2-yl)propyl]-1H-1,2,3-triazole
• IUPAC传统名: 1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-4-[2-(5-methylfuran-2-yl)propyl]-1,2,3-triazole
• 别名: 1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-[2-(5-methyl-2-furyl)propyl]-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5392144
• LogD (pH = 7.4): 2.5398848
• Log P: 2.5398934
• 摩尔折射率: 112.2551 cm^3
• 极化性: 33.389942 Å^3
• 极化表面积: 61.67 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: 0
• Log P: 2.78
• LOG S: -3.86
• 极化表面积: 61.67 Å^2
• 可自由旋转的化学键: 6