4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-1,2,3-triazole

• ChemBase编号: 388780
• 分子式: C20H24FN5O
• 平均质量: 369.4358632
• 单一同位素质量: 369.19648863
• SMILES: c1(c2nnn(c2)CC2(c3cc(F)ccc3)CCOCC2)c(nn(c1)CC)C
• Canonical SMILES: CCn1nc(c(c1)c1nnn(c1)CC1(CCOCC1)c1cccc(c1)F)C
• InChI: InChI=1S/C20H24FN5O/c1-3-25-12-18(15(2)23-25)19-13-26(24-22-19)14-20(7-9-27-10-8-20)16-5-4-6-17(21)11-16/h4-6,11-13H,3,7-10,14H2,1-2H3
• InChIKey: SPARCGYNOIGGQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1H-1,2,3-triazole
• IUPAC传统名: 4-(1-ethyl-3-methylpyrazol-4-yl)-1-{[4-(3-fluorophenyl)oxan-4-yl]methyl}-1,2,3-triazole
• 别名: 4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)-1-{[4-(3-fluorophenyl)tetrahydro-2H-pyran-4-yl]methyl}-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0453632
• LogD (pH = 7.4): 3.045634
• Log P: 3.0456376
• 摩尔折射率: 124.3291 cm^3
• 极化性: 39.49622 Å^3
• 极化表面积: 57.76 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: 0
• Log P: 2.74
• LOG S: -4.23
• 极化表面积: 57.76 Å^2
• 可自由旋转的化学键: 5