2-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 565154
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC(=O)NC(C)C)CC1
• Canonical SMILES: CC(NC(=O)CN1CCN(CC1)C(=O)c1cc(nn1C)CC(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)10-15-11-16(21(5)20-15)18(25)23-8-6-22(7-9-23)12-17(24)19-14(3)4/h11,13-14H,6-10,12H2,1-5H3,(H,19,24)
• InChIKey: XJEWCMLMLJVGCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-2-{4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}acetamide
• 别名: 2-{4-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-1-piperazinyl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.957801
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.42070857
• LogD (pH = 7.4): 0.6929578
• Log P: 0.6978125
• 摩尔折射率: 110.0997 cm^3
• 极化性: 37.620052 Å^3
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.57
• LOG S: -2.23
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6