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

• ChemBase编号: 745903
• 分子式: C19H19N5O
• 平均质量: 333.38706
• 单一同位素质量: 333.15896025
• SMILES: n1n(ccc1c1cc(c2nccnc2)ccc1)CC1ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)Cn1ccc(n1)c1cccc(c1)c1cnccn1
• InChI: InChI=1S/C19H19N5O/c1-2-16-11-17(25-23-16)13-24-9-6-18(22-24)14-4-3-5-15(10-14)19-12-20-7-8-21-19/h3-10,12,17H,2,11,13H2,1H3
• InChIKey: VARMWEACOOYKFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0328605
• LogD (pH = 7.4): 3.0524962
• Log P: 3.0527525
• 摩尔折射率: 105.1432 cm^3
• 极化性: 38.942184 Å^3
• 极化表面积: 65.19 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: 2.49
• LOG S: -3.76
• 极化表面积: 65.19 Å^2
• 可自由旋转的化学键: 5