3-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2,5-dimethylpyrazine

• ChemBase编号: 371948
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1n(ccc1c1cc(c2nc(cnc2C)C)ccc1)CC1OCCOC1
• Canonical SMILES: Cc1cnc(c(n1)c1cccc(c1)c1ccn(n1)CC1COCCO1)C
• InChI: InChI=1S/C20H22N4O2/c1-14-11-21-15(2)20(22-14)17-5-3-4-16(10-17)19-6-7-24(23-19)12-18-13-25-8-9-26-18/h3-7,10-11,18H,8-9,12-13H2,1-2H3
• InChIKey: XTZZFFVXDIMDGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2,5-dimethylpyrazine
• IUPAC传统名: 3-{3-[1-(1,4-dioxan-2-ylmethyl)pyrazol-3-yl]phenyl}-2,5-dimethylpyrazine
• 别名: 3-{3-[1-(1,4-dioxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}-2,5-dimethylpyrazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0888085
• LogD (pH = 7.4): 2.088942
• Log P: 2.088944
• 摩尔折射率: 109.1472 cm^3
• 极化性: 40.57939 Å^3
• 极化表面积: 62.06 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: 2.12
• LOG S: -3.56
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 4