1-(2-methanesulfonylethyl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine

• ChemBase编号: 712900
• 分子式: C15H26N4O3S
• 平均质量: 342.45694
• 单一同位素质量: 342.17256171
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CCN(CCS(=O)(=O)C)CC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)N1CCN(CC1)CCS(=O)(=O)C
• InChI: InChI=1S/C15H26N4O3S/c1-12(2)13-11-14(17(3)16-13)15(20)19-7-5-18(6-8-19)9-10-23(4,21)22/h11-12H,5-10H2,1-4H3
• InChIKey: CNQYBORHXRFLOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methanesulfonylethyl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazine
• IUPAC传统名: 1-(5-isopropyl-2-methylpyrazole-3-carbonyl)-4-(2-methanesulfonylethyl)piperazine
• 别名: 1-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-4-[2-(methylsulfonyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.56555426
• LogD (pH = 7.4): -0.48039725
• Log P: -0.47919616
• 摩尔折射率: 101.6211 cm^3
• 极化性: 35.10023 Å^3
• 极化表面积: 75.51 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: 5
• 质子供体: 0
• Log P: -1.43
• LOG S: -1.79
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 5