3-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine

• ChemBase编号: 460763
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: n1c(noc1C1CC1)Cn1nc(cc1)c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1noc(n1)C1CC1
• InChI: InChI=1S/C20H18N6O/c1-13-5-8-17(23-22-13)15-3-2-4-16(11-15)18-9-10-26(24-18)12-19-21-20(27-25-19)14-6-7-14/h2-5,8-11,14H,6-7,12H2,1H3
• InChIKey: RSRPYHUGKSRDCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine
• IUPAC传统名: 3-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]pyrazol-3-yl}phenyl)-6-methylpyridazine
• 别名: 3-(3-{1-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.1736684
• LogD (pH = 7.4): 3.1752431
• Log P: 3.1752632
• 摩尔折射率: 113.367 cm^3
• 极化性: 40.200962 Å^3
• 极化表面积: 82.52 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: 1.91
• LOG S: -3.44
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5