3-(4-methylpiperazin-1-yl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazine

• ChemBase编号: 508082
• 分子式: C21H29N5
• 平均质量: 351.48846
• 单一同位素质量: 351.24229595
• SMILES: n1nc(c2ccc(C(N3CCCC3)C)cc2)ccc1N1CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)c1ccc(nn1)c1ccc(cc1)C(N1CCCC1)C
• InChI: InChI=1S/C21H29N5/c1-17(25-11-3-4-12-25)18-5-7-19(8-6-18)20-9-10-21(23-22-20)26-15-13-24(2)14-16-26/h5-10,17H,3-4,11-16H2,1-2H3
• InChIKey: QEXRNTIVSVVZAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methylpiperazin-1-yl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazine
• IUPAC传统名: 3-(4-methylpiperazin-1-yl)-6-{4-[1-(pyrrolidin-1-yl)ethyl]phenyl}pyridazine
• 别名: 3-(4-methylpiperazin-1-yl)-6-[4-(1-pyrrolidin-1-ylethyl)phenyl]pyridazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1782315
• LogD (pH = 7.4): 0.46456417
• Log P: 3.1222694
• 摩尔折射率: 109.8233 cm^3
• 极化性: 42.54166 Å^3
• 极化表面积: 35.5 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: 1.99
• LOG S: -2.45
• 极化表面积: 35.5 Å^2
• 可自由旋转的化学键: 4