4-[2-(furan-2-yl)phenyl]-1-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]-1H-1,2,3-triazole

• ChemBase编号: 603263
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1n(cc(n1)c1c(c2occc2)cccc1)C(Cc1[nH]nc(c1)C)C
• Canonical SMILES: Cc1n[nH]c(c1)CC(n1nnc(c1)c1ccccc1c1ccco1)C
• InChI: InChI=1S/C19H19N5O/c1-13-10-15(21-20-13)11-14(2)24-12-18(22-23-24)16-6-3-4-7-17(16)19-8-5-9-25-19/h3-10,12,14H,11H2,1-2H3,(H,20,21)
• InChIKey: ULGHNHHBPSTSQW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.142049
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3144376
• LogD (pH = 7.4): 3.3173041
• Log P: 3.3173409
• 摩尔折射率: 107.6629 cm^3
• 极化性: 38.592518 Å^3
• 极化表面积: 72.53 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: 3.08
• LOG S: -4.26
• 极化表面积: 72.53 Å^2
• 可自由旋转的化学键: 5