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

• ChemBase编号: 563548
• 分子式: C21H27N5
• 平均质量: 349.47258
• 单一同位素质量: 349.22664589
• SMILES: c1(N2CCN(Cc3n[nH]c(c3)C(C)(C)C)CC2)c2c(ccn1)cccc2
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)c1nccc2c1cccc2)(C)C
• InChI: InChI=1S/C21H27N5/c1-21(2,3)19-14-17(23-24-19)15-25-10-12-26(13-11-25)20-18-7-5-4-6-16(18)8-9-22-20/h4-9,14H,10-13,15H2,1-3H3,(H,23,24)
• InChIKey: KYIFZSPEQNMEEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5267508
• LogD (pH = 7.4): 3.8226724
• Log P: 3.8698575
• 摩尔折射率: 107.4647 cm^3
• 极化性: 41.81534 Å^3
• 极化表面积: 48.05 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: 3
• 质子供体: 1
• Log P: 3.24
• LOG S: -3.5
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4