1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 857397
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: c1([nH]nc(c1)CN1CCN(C(=O)c2[nH]ccc2)CC1)C(C)(C)C
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCN(CC1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H25N5O/c1-17(2,3)15-11-13(19-20-15)12-21-7-9-22(10-8-21)16(23)14-5-4-6-18-14/h4-6,11,18H,7-10,12H2,1-3H3,(H,19,20)
• InChIKey: BELRPUWZNNGUOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.527927
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5089139
• LogD (pH = 7.4): 1.6905439
• Log P: 1.6934295
• 摩尔折射率: 91.9374 cm^3
• 极化性: 34.565666 Å^3
• 极化表面积: 68.02 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: 2
• Log P: -0.16
• LOG S: -2.67
• 极化表面积: 68.02 Å^2
• 可自由旋转的化学键: 4