1-(1,4-dioxan-2-ylmethyl)-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole

• ChemBase编号: 690626
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: n1(c(ncc1)c1cc(Cn2nccc2)ccc1)CC1OCCOC1
• Canonical SMILES: C1COC(CO1)Cn1ccnc1c1cccc(c1)Cn1cccn1
• InChI: InChI=1S/C18H20N4O2/c1-3-15(12-22-7-2-5-20-22)11-16(4-1)18-19-6-8-21(18)13-17-14-23-9-10-24-17/h1-8,11,17H,9-10,12-14H2
• InChIKey: RJYZPQLKZILRJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1,4-dioxan-2-ylmethyl)-2-[3-(1H-pyrazol-1-ylmethyl)phenyl]-1H-imidazole
• IUPAC传统名: 1-(1,4-dioxan-2-ylmethyl)-2-[3-(pyrazol-1-ylmethyl)phenyl]imidazole
• 别名: 1-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-imidazol-2-yl]benzyl}-1H-pyrazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4665112
• LogD (pH = 7.4): 2.029496
• Log P: 2.0498464
• 摩尔折射率: 112.3153 cm^3
• 极化性: 35.348473 Å^3
• 极化表面积: 54.1 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: 0.77
• LOG S: -2.22
• 极化表面积: 54.1 Å^2
• 可自由旋转的化学键: 5