3-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine

• ChemBase编号: 745292
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1n(Cc2n(cnc2)CC)ccc1c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)Cc1cncn1CC
• InChI: InChI=1S/C20H20N6O/c1-3-25-14-21-12-17(25)13-26-10-9-19(24-26)16-6-4-5-15(11-16)18-7-8-20(27-2)23-22-18/h4-12,14H,3,13H2,1-2H3
• InChIKey: XZWFZDIJOMDHQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine
• IUPAC传统名: 3-(3-{1-[(3-ethylimidazol-4-yl)methyl]pyrazol-3-yl}phenyl)-6-methoxypyridazine
• 别名: 3-(3-{1-[(1-ethyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)-6-methoxypyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.286296
• LogD (pH = 7.4): 2.7509694
• Log P: 2.8130894
• 摩尔折射率: 116.0631 cm^3
• 极化性: 41.572083 Å^3
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.4
• LOG S: -3.88
• 极化表面积: 70.65 Å^2
• 可自由旋转的化学键: 6