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

• ChemBase编号: 557963
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1n(ccc1c1cc(c2nccnc2)ccc1)CC1OCCCC1
• Canonical SMILES: C1CCC(OC1)Cn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C19H20N4O/c1-2-11-24-17(6-1)14-23-10-7-18(22-23)15-4-3-5-16(12-15)19-13-20-8-9-21-19/h3-5,7-10,12-13,17H,1-2,6,11,14H2
• InChIKey: CAFFAVMUKRGZCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8949587
• LogD (pH = 7.4): 2.8950686
• Log P: 2.89507
• 摩尔折射率: 103.0317 cm^3
• 极化性: 38.23649 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: 2.77
• LOG S: -3.9
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 4