2-[1-(furan-3-ylmethyl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 517522
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)c1cc(nn1C)C(C)C
• InChI: InChI=1S/C19H28N4O3/c1-14(2)17-10-18(21(3)20-17)19(25)23-7-6-22(16(12-23)4-8-24)11-15-5-9-26-13-15/h5,9-10,13-14,16,24H,4,6-8,11-12H2,1-3H3
• InChIKey: GEZAXSAXERXGFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(furan-3-ylmethyl)-4-[1-methyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(furan-3-ylmethyl)-4-(5-isopropyl-2-methylpyrazole-3-carbonyl)piperazin-2-yl]ethanol
• 别名: 2-{1-(3-furylmethyl)-4-[(3-isopropyl-1-methyl-1H-pyrazol-5-yl)carbonyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.21989709
• LogD (pH = 7.4): 1.0975298
• Log P: 1.1354548
• 摩尔折射率: 111.5076 cm^3
• 极化性: 37.97208 Å^3
• 极化表面积: 74.74 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: 5
• 质子供体: 1
• Log P: -0.38
• LOG S: -2.81
• 极化表面积: 74.74 Å^2
• 可自由旋转的化学键: 6