3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-6-chloropyridazine

• ChemBase编号: 854248
• 分子式: C16H23ClN6
• 平均质量: 334.84702
• 单一同位素质量: 334.16727245
• SMILES: c1([nH]nc(c1)CN1CCN(c2nnc(cc2)Cl)CC1)C(C)(C)C
• Canonical SMILES: Clc1ccc(nn1)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C16H23ClN6/c1-16(2,3)13-10-12(18-19-13)11-22-6-8-23(9-7-22)15-5-4-14(17)20-21-15/h4-5,10H,6-9,11H2,1-3H3,(H,18,19)
• InChIKey: PCICVTLHOFOCDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-6-chloropyridazine
• IUPAC传统名: 3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-6-chloropyridazine
• 别名: 3-{4-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperazin-1-yl}-6-chloropyridazine

理论计算性质

JChem

• Acid pKa: 13.915045
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1640787
• LogD (pH = 7.4): 2.7106376
• Log P: 2.7248325
• 摩尔折射率: 96.7439 cm^3
• 极化性: 35.323326 Å^3
• 极化表面积: 60.94 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: 4
• 质子供体: 1
• Log P: 1.74
• LOG S: -2.12
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 4