2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 359173
• 分子式: C18H24N6
• 平均质量: 324.42336
• 单一同位素质量: 324.2062448
• SMILES: c1([nH]nc(c1)CN1CCN(c2c(C#N)cccn2)CC1)C(C)(C)C
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C18H24N6/c1-18(2,3)16-11-15(21-22-16)13-23-7-9-24(10-8-23)17-14(12-19)5-4-6-20-17/h4-6,11H,7-10,13H2,1-3H3,(H,21,22)
• InChIKey: XQIRZASBUSGHIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• LogD (pH = 5.5): 2.2815218
• LogD (pH = 7.4): 2.7264698
• Log P: 2.736477
• 摩尔折射率: 96.7361 cm^3
• 极化性: 36.093224 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 13.915045
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: 1.69
• LOG S: -2.27
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1