3-{4-[(2,3-dichloro-4-methylphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 834898
• 分子式: C17H17Cl2N5
• 平均质量: 362.25638
• 单一同位素质量: 361.08610093
• SMILES: c1(N2CCN(Cc3c(c(c(cc3)C)Cl)Cl)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1ccc(c(c1Cl)Cl)C
• InChI: InChI=1S/C17H17Cl2N5/c1-12-2-3-13(16(19)15(12)18)11-23-6-8-24(9-7-23)17-14(10-20)21-4-5-22-17/h2-5H,6-9,11H2,1H3
• InChIKey: UBQDGPHLYBNMLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2,3-dichloro-4-methylphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(2,3-dichloro-4-methylphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-[4-(2,3-dichloro-4-methylbenzyl)piperazin-1-yl]pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2981746
• LogD (pH = 7.4): 3.7646403
• Log P: 3.7754524
• 摩尔折射率: 97.1494 cm^3
• 极化性: 36.668118 Å^3
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.12
• LOG S: -3.76
• 极化表面积: 56.05 Å^2
• 可自由旋转的化学键: 3