3-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-6-chloropyridazine

• ChemBase编号: 481663
• 分子式: C16H23ClN6
• 平均质量: 334.84702
• 单一同位素质量: 334.16727245
• SMILES: n1c(c[nH]c1CCCC)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C16H23ClN6/c1-2-3-4-15-18-11-13(19-15)12-22-7-9-23(10-8-22)16-6-5-14(17)20-21-16/h5-6,11H,2-4,7-10,12H2,1H3,(H,18,19)
• InChIKey: RFZDAEXHCJFOIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-6-chloropyridazine
• IUPAC传统名: 3-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-6-chloropyridazine
• 别名: 3-{4-[(2-butyl-1H-imidazol-4-yl)methyl]piperazin-1-yl}-6-chloropyridazine

理论计算性质

JChem

• Acid pKa: 13.286626
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.24593
• LogD (pH = 7.4): 2.4563935
• Log P: 2.549859
• 摩尔折射率: 95.7375 cm^3
• 极化性: 35.331715 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.11
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 6