3-chloro-6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridazine

• ChemBase编号: 487401
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: n1(ncc(c1)CN1CCN(c2nnc(cc2)Cl)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)n1ncc(c1)CN1CCN(CC1)c1ccc(nn1)Cl
• InChI: InChI=1S/C19H21ClN6/c1-15-3-2-4-17(11-15)26-14-16(12-21-26)13-24-7-9-25(10-8-24)19-6-5-18(20)22-23-19/h2-6,11-12,14H,7-10,13H2,1H3
• InChIKey: FXYLDELXYFSRJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperazin-1-yl)pyridazine
• IUPAC传统名: 3-chloro-6-(4-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperazin-1-yl)pyridazine
• 别名: 3-chloro-6-(4-{[1-(3-methylphenyl)-1H-pyrazol-4-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): 2.0993712
• LogD (pH = 7.4): 3.3636906
• Log P: 3.4733593
• 摩尔折射率: 108.4382 cm^3
• 极化性: 40.05434 Å^3
• 极化表面积: 50.08 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: 2.6
• LOG S: -3.1
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4