3-phenyl-6-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridazine

• ChemBase编号: 363478
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: n1c(occ1CN1CCN(c2nnc(cc2)c2ccccc2)CC1)C(C)C
• Canonical SMILES: CC(c1occ(n1)CN1CCN(CC1)c1ccc(nn1)c1ccccc1)C
• InChI: InChI=1S/C21H25N5O/c1-16(2)21-22-18(15-27-21)14-25-10-12-26(13-11-25)20-9-8-19(23-24-20)17-6-4-3-5-7-17/h3-9,15-16H,10-14H2,1-2H3
• InChIKey: QXGYPUKGDCDYIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-6-(4-{[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl}piperazin-1-yl)pyridazine
• IUPAC传统名: 3-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-6-phenylpyridazine
• 别名: 3-{4-[(2-isopropyl-1,3-oxazol-4-yl)methyl]piperazin-1-yl}-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9741907
• LogD (pH = 7.4): 3.4613216
• Log P: 3.4729233
• 摩尔折射率: 107.7627 cm^3
• 极化性: 41.665646 Å^3
• 极化表面积: 58.29 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: 2.24
• LOG S: -2.75
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5