2-{4-[1-methyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 475847
• 分子式: C20H33N5O2
• 平均质量: 375.50832
• 单一同位素质量: 375.26342532
• SMILES: c1(n(nc(c1)CC(C)C)C)C(=O)N1CCN(CC(=O)N2CCCCC2)CC1
• Canonical SMILES: CC(Cc1cc(n(n1)C)C(=O)N1CCN(CC1)CC(=O)N1CCCCC1)C
• InChI: InChI=1S/C20H33N5O2/c1-16(2)13-17-14-18(22(3)21-17)20(27)25-11-9-23(10-12-25)15-19(26)24-7-5-4-6-8-24/h14,16H,4-13,15H2,1-3H3
• InChIKey: MGSSKPQBQQVVJS-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}-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-{4-[2-methyl-5-(2-methylpropyl)pyrazole-3-carbonyl]piperazin-1-yl}-1-(piperidin-1-yl)ethanone
• 别名: 1-[(3-isobutyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6515949
• LogD (pH = 7.4): 0.9918362
• Log P: 0.99847174
• 摩尔折射率: 117.971 cm^3
• 极化性: 40.572372 Å^3
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.96
• LOG S: -2.76
• 极化表面积: 61.68 Å^2
• 可自由旋转的化学键: 5