3-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 317752
• 分子式: C19H25N7
• 平均质量: 351.4487
• 单一同位素质量: 351.21714384
• SMILES: c1(c(n[nH]c1)C1CCCCC1)CN1CCN(c2c(C#N)nccn2)CC1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)Cc1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H25N7/c20-12-17-19(22-7-6-21-17)26-10-8-25(9-11-26)14-16-13-23-24-18(16)15-4-2-1-3-5-15/h6-7,13,15H,1-5,8-11,14H2,(H,23,24)
• InChIKey: RQKIZIPCSABWBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[(3-cyclohexyl-1H-pyrazol-4-yl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 14.783396
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3997194
• LogD (pH = 7.4): 2.5277126
• Log P: 2.602998
• 摩尔折射率: 101.9797 cm^3
• 极化性: 38.16267 Å^3
• 极化表面积: 84.73 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: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -2.51
• 极化表面积: 84.73 Å^2
• 可自由旋转的化学键: 4