2-[4-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 540892
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(c(cn(n1)CC)Cl)C(=O)N1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)c1nn(cc1Cl)CC
• InChI: InChI=1S/C16H17ClN6O/c1-2-23-11-13(17)14(20-23)16(24)22-8-6-21(7-9-22)15-12(10-18)4-3-5-19-15/h3-5,11H,2,6-9H2,1H3
• InChIKey: RBTNLILBYSWQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-chloro-1-ethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-[4-(4-chloro-1-ethylpyrazole-3-carbonyl)piperazin-1-yl]pyridine-3-carbonitrile
• 别名: 2-{4-[(4-chloro-1-ethyl-1H-pyrazol-3-yl)carbonyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.0160441
• LogD (pH = 7.4): 2.0169113
• Log P: 2.0169222
• 摩尔折射率: 103.4414 cm^3
• 极化性: 33.872787 Å^3
• 极化表面积: 78.05 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: 0.43
• LOG S: -2.35
• 极化表面积: 78.05 Å^2
• 可自由旋转的化学键: 3