3-(1-methyl-1H-pyrazol-5-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one

• ChemBase编号: 789890
• 分子式: C16H26N4O
• 平均质量: 290.40384
• 单一同位素质量: 290.21066147
• SMILES: n1(nccc1CCC(=O)N1CCC(N2CCCC2)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCCC1)CCc1ccnn1C
• InChI: InChI=1S/C16H26N4O/c1-18-14(6-9-17-18)4-5-16(21)20-12-7-15(8-13-20)19-10-2-3-11-19/h6,9,15H,2-5,7-8,10-13H2,1H3
• InChIKey: FFRNAOVJJCSCIM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methyl-1H-pyrazol-5-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(2-methylpyrazol-3-yl)-1-[4-(pyrrolidin-1-yl)piperidin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-1H-pyrazol-5-yl)propanoyl]-4-pyrrolidin-1-ylpiperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.1108558
• LogD (pH = 7.4): -2.008849
• Log P: 0.3205296
• 摩尔折射率: 95.5092 cm^3
• 极化性: 32.271896 Å^3
• 极化表面积: 41.37 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: 0
• Log P: 0.93
• LOG S: -2.11
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 4