4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-(1,4-dioxan-2-ylmethyl)-1H-1,2,3-triazole

• ChemBase编号: 665735
• 分子式: C18H21N5O2
• 平均质量: 339.39164
• 单一同位素质量: 339.16952494
• SMILES: c1(c2nnn(c2)CC2OCCOC2)cn(nc1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1cc(ccc1C)n1ncc(c1)c1nnn(c1)CC1OCCOC1
• InChI: InChI=1S/C18H21N5O2/c1-13-3-4-16(7-14(13)2)23-9-15(8-19-23)18-11-22(21-20-18)10-17-12-24-5-6-25-17/h3-4,7-9,11,17H,5-6,10,12H2,1-2H3
• InChIKey: CKULWPVGTUEGCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-(1,4-dioxan-2-ylmethyl)-1H-1,2,3-triazole
• IUPAC传统名: 4-[1-(3,4-dimethylphenyl)pyrazol-4-yl]-1-(1,4-dioxan-2-ylmethyl)-1,2,3-triazole
• 别名: 4-[1-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-1-(1,4-dioxan-2-ylmethyl)-1H-1,2,3-triazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9602456
• LogD (pH = 7.4): 2.960258
• Log P: 2.960258
• 摩尔折射率: 106.3149 cm^3
• 极化性: 37.607914 Å^3
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.09
• LOG S: -3.46
• 极化表面积: 66.99 Å^2
• 可自由旋转的化学键: 4