3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-6-phenylpyridazine

• ChemBase编号: 553742
• 分子式: C21H23N5
• 平均质量: 345.44082
• 单一同位素质量: 345.19534576
• SMILES: n1nc(ccc1N1CCN(Cc2ncccc2C)CC1)c1ccccc1
• Canonical SMILES: Cc1cccnc1CN1CCN(CC1)c1ccc(nn1)c1ccccc1
• InChI: InChI=1S/C21H23N5/c1-17-6-5-11-22-20(17)16-25-12-14-26(15-13-25)21-10-9-19(23-24-21)18-7-3-2-4-8-18/h2-11H,12-16H2,1H3
• InChIKey: CCIOXMWDEPURFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-6-phenylpyridazine
• IUPAC传统名: 3-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-6-phenylpyridazine
• 别名: 3-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-6-phenylpyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.410826
• LogD (pH = 7.4): 3.4074264
• Log P: 3.460194
• 摩尔折射率: 106.2955 cm^3
• 极化性: 41.153656 Å^3
• 极化表面积: 45.15 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: 4
• 质子供体: 0
• Log P: 2.14
• LOG S: -1.24
• 极化表面积: 45.15 Å^2
• 可自由旋转的化学键: 4