5-{3-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

• ChemBase编号: 745171
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1n(ccc1c1cc(c2cncnc2)ccc1)CC1OCCCC1
• Canonical SMILES: C1CCC(OC1)Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C19H20N4O/c1-2-9-24-18(6-1)13-23-8-7-19(22-23)16-5-3-4-15(10-16)17-11-20-14-21-12-17/h3-5,7-8,10-12,14,18H,1-2,6,9,13H2
• InChIKey: HLAREPASHIVRAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-[1-(oxan-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine
• IUPAC传统名: 5-{3-[1-(oxan-2-ylmethyl)pyrazol-3-yl]phenyl}pyrimidine
• 别名: 5-{3-[1-(tetrahydro-2H-pyran-2-ylmethyl)-1H-pyrazol-3-yl]phenyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0209227
• LogD (pH = 7.4): 3.0210526
• Log P: 3.0210543
• 摩尔折射率: 104.3818 cm^3
• 极化性: 38.238544 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -3.72
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4