3-phenyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridazine

• ChemBase编号: 785255
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1nc(ccc1N1CCC(CC1)CCn1nccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)c1ccc(nn1)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C20H23N5/c1-2-5-18(6-3-1)19-7-8-20(23-22-19)24-14-9-17(10-15-24)11-16-25-13-4-12-21-25/h1-8,12-13,17H,9-11,14-16H2
• InChIKey: SJNPMFSOHFSCOW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-phenyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}pyridazine
• IUPAC传统名: 3-phenyl-6-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}pyridazine
• 别名: 3-phenyl-6-{4-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}pyridazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5704439
• LogD (pH = 7.4): 3.5762641
• Log P: 3.5763388
• 摩尔折射率: 113.1911 cm^3
• 极化性: 39.14913 Å^3
• 极化表面积: 46.84 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: 2.75
• LOG S: -3.98
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5