3-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine-2-carbonitrile

• ChemBase编号: 751396
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1n(ccc1c1cc(c2c(C#N)nccn2)ccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ccc(n1)c1cccc(c1)c1nccnc1C#N
• InChI: InChI=1S/C20H18N6O/c1-2-16-11-17(27-25-16)13-26-9-6-18(24-26)14-4-3-5-15(10-14)20-19(12-21)22-7-8-23-20/h3-10,17H,2,11,13H2,1H3
• InChIKey: PSJQIOUTUSCTLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(3-{1-[(3-ethyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]pyrazol-3-yl}phenyl)pyrazine-2-carbonitrile
• 别名: 3-(3-{1-[(3-ethyl-4,5-dihydro-5-isoxazolyl)methyl]-1H-pyrazol-3-yl}phenyl)-2-pyrazinecarbonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2755144
• LogD (pH = 7.4): 3.2944522
• Log P: 3.294699
• 摩尔折射率: 110.4928 cm^3
• 极化性: 40.76585 Å^3
• 极化表面积: 88.98 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -3.97
• 极化表面积: 88.98 Å^2
• 可自由旋转的化学键: 5