2-(3-methyl-4-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol

• ChemBase编号: 318809
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: c1(c(nn(c1)CCO)C)CN1CC(C(=O)N2CCCC2)NCC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCNC(C1)C(=O)N1CCCC1)C
• InChI: InChI=1S/C16H27N5O2/c1-13-14(11-21(18-13)8-9-22)10-19-7-4-17-15(12-19)16(23)20-5-2-3-6-20/h11,15,17,22H,2-10,12H2,1H3
• InChIKey: JIDSYEUXTYMKSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-4-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}-1H-pyrazol-1-yl)ethan-1-ol
• IUPAC传统名: 2-(3-methyl-4-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrazol-1-yl)ethanol
• 别名: 2-(3-methyl-4-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}-1H-pyrazol-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.400521
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.556583
• LogD (pH = 7.4): -1.8016766
• Log P: -1.016011
• 摩尔折射率: 100.1298 cm^3
• 极化性: 34.353085 Å^3
• 极化表面积: 73.63 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: 2
• Log P: -0.65
• LOG S: -2.3
• 极化表面积: 73.63 Å^2
• 可自由旋转的化学键: 5