3-chloro-6-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridazine

• ChemBase编号: 454582
• 分子式: C19H21ClN6
• 平均质量: 368.86324
• 单一同位素质量: 368.15162238
• SMILES: c1(c(n2nccc2)ccc(c1)C)CN1CCN(c2nnc(cc2)Cl)CC1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN(CC1)c1ccc(nn1)Cl)n1cccn1
• InChI: InChI=1S/C19H21ClN6/c1-15-3-4-17(26-8-2-7-21-26)16(13-15)14-24-9-11-25(12-10-24)19-6-5-18(20)22-23-19/h2-8,13H,9-12,14H2,1H3
• InChIKey: LCHNPHWKINRONK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-chloro-6-(4-{[5-methyl-2-(1H-pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridazine
• IUPAC传统名: 3-chloro-6-(4-{[5-methyl-2-(pyrazol-1-yl)phenyl]methyl}piperazin-1-yl)pyridazine
• 别名: 3-chloro-6-{4-[5-methyl-2-(1H-pyrazol-1-yl)benzyl]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): 1.2609571
• LogD (pH = 7.4): 2.9752293
• Log P: 3.4733593
• 摩尔折射率: 108.4382 cm^3
• 极化性: 40.053516 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