5-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 507272
• 分子式: C17H25ClN6O
• 平均质量: 364.873
• 单一同位素质量: 364.17783713
• SMILES: c1(c([nH]c(n1)CCCC)Cl)CN1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: CCCCc1nc(c([nH]1)Cl)CN1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C17H25ClN6O/c1-3-4-5-15-20-14(17(18)21-15)12-23-6-8-24(9-7-23)13-10-16(25)22(2)19-11-13/h10-11H,3-9,12H2,1-2H3,(H,20,21)
• InChIKey: FRSOYEIRPRHWIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-{4-[(2-butyl-5-chloro-1H-imidazol-4-yl)methyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.318145
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5612277
• LogD (pH = 7.4): 1.1515845
• Log P: 1.1687142
• 摩尔折射率: 100.7226 cm^3
• 极化性: 37.678368 Å^3
• 极化表面积: 67.83 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: 1.5
• LOG S: -3.14
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 6