3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 696439
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: c1(c([nH]nc1C)C)CCC(=O)N1CC(N(Cc2occc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccco1)C(=O)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H28N4O3/c1-14-18(15(2)21-20-14)5-6-19(25)23-9-8-22(16(12-23)7-10-24)13-17-4-3-11-26-17/h3-4,11,16,24H,5-10,12-13H2,1-2H3,(H,20,21)
• InChIKey: DNBUAVPWPHCDNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(3,5-dimethyl-1H-pyrazol-4-yl)-1-[4-(furan-2-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]propan-1-one
• 别名: 2-[4-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]-1-(2-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

JChem

• LogD (pH = 7.4): 0.32345632
• Log P: 0.3925519
• 摩尔折射率: 100.8923 cm^3
• 极化性: 38.17824 Å^3
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.119813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7761511

Provided by Chembridge

• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 85.6 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 2