3-methyl-6-{3-[1-(2-phenylethyl)-1H-pyrazol-3-yl]phenyl}pyridazine

• ChemBase编号: 752151
• 分子式: C22H20N4
• 平均质量: 340.421
• 单一同位素质量: 340.16879666
• SMILES: n1c(ccn1CCc1ccccc1)c1cc(c2nnc(cc2)C)ccc1
• Canonical SMILES: Cc1ccc(nn1)c1cccc(c1)c1ccn(n1)CCc1ccccc1
• InChI: InChI=1S/C22H20N4/c1-17-10-11-21(24-23-17)19-8-5-9-20(16-19)22-13-15-26(25-22)14-12-18-6-3-2-4-7-18/h2-11,13,15-16H,12,14H2,1H3
• InChIKey: FUZCFDWHTIHUIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.412707
• LogD (pH = 7.4): 4.414299
• Log P: 4.4143195
• 摩尔折射率: 116.1553 cm^3
• 极化性: 42.29348 Å^3
• 极化表面积: 43.6 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: 3
• 质子供体: 0
• Log P: 4.17
• LOG S: -5.25
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 5