3-chloro-6-{4-[(1-propyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}pyridazine

• ChemBase编号: 565612
• 分子式: C15H21ClN6
• 平均质量: 320.82044
• 单一同位素质量: 320.15162238
• SMILES: c1(n(ccn1)CCC)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: CCCn1ccnc1CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C15H21ClN6/c1-2-6-21-7-5-17-15(21)12-20-8-10-22(11-9-20)14-4-3-13(16)18-19-14/h3-5,7H,2,6,8-12H2,1H3
• InChIKey: KBKHHNPBBIXLPF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1780114
• LogD (pH = 7.4): 1.9036313
• Log P: 1.9318222
• 摩尔折射率: 91.4864 cm^3
• 极化性: 33.492558 Å^3
• 极化表面积: 50.08 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: 4
• 质子供体: 0
• Log P: 0.95
• LOG S: -1.34
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5