3-methoxy-6-{3-[1-(3-methylbut-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyridazine

• ChemBase编号: 862411
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: n1c(ccn1CC=C(C)C)c1cc(c2nnc(cc2)OC)ccc1
• Canonical SMILES: COc1ccc(nn1)c1cccc(c1)c1ccn(n1)CC=C(C)C
• InChI: InChI=1S/C19H20N4O/c1-14(2)9-11-23-12-10-18(22-23)16-6-4-5-15(13-16)17-7-8-19(24-3)21-20-17/h4-10,12-13H,11H2,1-3H3
• InChIKey: JPFONPUEFJUBMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methoxy-6-{3-[1-(3-methylbut-2-en-1-yl)-1H-pyrazol-3-yl]phenyl}pyridazine
• IUPAC传统名: 3-methoxy-6-{3-[1-(3-methylbut-2-en-1-yl)pyrazol-3-yl]phenyl}pyridazine
• 别名: 3-methoxy-6-{3-[1-(3-methyl-2-buten-1-yl)-1H-pyrazol-3-yl]phenyl}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.0677357
• LogD (pH = 7.4): 4.067846
• Log P: 4.0678473
• 摩尔折射率: 108.0911 cm^3
• 极化性: 38.826443 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.96
• LOG S: -4.92
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5