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

• ChemBase编号: 671127
• 分子式: C18H16N6O
• 平均质量: 332.35924
• 单一同位素质量: 332.13855916
• SMILES: n1n(Cc2nnc(o2)C)ccc1c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1nnc(o1)C
• InChI: InChI=1S/C18H16N6O/c1-12-6-7-16(21-19-12)14-4-3-5-15(10-14)17-8-9-24(23-17)11-18-22-20-13(2)25-18/h3-10H,11H2,1-2H3
• InChIKey: MBMBKUONXCEBTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3017346
• LogD (pH = 7.4): 1.303309
• Log P: 1.3033291
• 摩尔折射率: 106.0936 cm^3
• 极化性: 37.248703 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 0.42
• LOG S: -1.98
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 4