4-(3-methoxypropyl)-N-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]piperazine-1-carboxamide

• ChemBase编号: 674314
• 分子式: C17H31N5O2
• 平均质量: 337.46034
• 单一同位素质量: 337.24777526
• SMILES: c1(n(nc(c1)C)CC(C)C)NC(=O)N1CCN(CC1)CCCOC
• Canonical SMILES: COCCCN1CCN(CC1)C(=O)Nc1cc(nn1CC(C)C)C
• InChI: InChI=1S/C17H31N5O2/c1-14(2)13-22-16(12-15(3)19-22)18-17(23)21-9-7-20(8-10-21)6-5-11-24-4/h12,14H,5-11,13H2,1-4H3,(H,18,23)
• InChIKey: BQBGHNUAQGBPKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-methoxypropyl)-N-[3-methyl-1-(2-methylpropyl)-1H-pyrazol-5-yl]piperazine-1-carboxamide
• IUPAC传统名: 4-(3-methoxypropyl)-N-[5-methyl-2-(2-methylpropyl)pyrazol-3-yl]piperazine-1-carboxamide
• 别名: N-(1-isobutyl-3-methyl-1H-pyrazol-5-yl)-4-(3-methoxypropyl)piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.219605
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.86017466
• LogD (pH = 7.4): 0.7540616
• Log P: 1.077691
• 摩尔折射率: 107.8425 cm^3
• 极化性: 36.594322 Å^3
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.52
• LOG S: -2.96
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 7