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

• ChemBase编号: 459846
• 分子式: C19H25N5S
• 平均质量: 355.5003
• 单一同位素质量: 355.18306683
• SMILES: c1(nc2c(s1)cccc2)N1CCN(Cc2n[nH]c(c2)C(C)(C)C)CC1
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCN(CC1)c1nc2c(s1)cccc2)(C)C
• InChI: InChI=1S/C19H25N5S/c1-19(2,3)17-12-14(21-22-17)13-23-8-10-24(11-9-23)18-20-15-6-4-5-7-16(15)25-18/h4-7,12H,8-11,13H2,1-3H3,(H,21,22)
• InChIKey: JCRMEDNZFDKBGB-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}-1,3-benzothiazole
• IUPAC传统名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-1,3-benzothiazole
• 别名: 2-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-1-piperazinyl}-1,3-benzothiazole

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): 3.7032802
• LogD (pH = 7.4): 4.3108287
• Log P: 4.3280716
• 摩尔折射率: 103.4019 cm^3
• 极化性: 40.4472 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: 3.17
• LOG S: -3.48
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 4