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

• ChemBase编号: 434512
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: n1n(ccc1c1cc(c2ncc(cn2)CC)ccc1)CC1OCCOC1
• Canonical SMILES: CCc1cnc(nc1)c1cccc(c1)c1ccn(n1)CC1COCCO1
• InChI: InChI=1S/C20H22N4O2/c1-2-15-11-21-20(22-12-15)17-5-3-4-16(10-17)19-6-7-24(23-19)13-18-14-25-8-9-26-18/h3-7,10-12,18H,2,8-9,13-14H2,1H3
• InChIKey: KJSWMEFPHAGBAG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.3538094
• LogD (pH = 7.4): 3.3539538
• Log P: 3.3539557
• 摩尔折射率: 121.2314 cm^3
• 极化性: 39.969704 Å^3
• 极化表面积: 62.06 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: 5
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.84
• 极化表面积: 62.06 Å^2
• 可自由旋转的化学键: 5