2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol

• ChemBase编号: 506189
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: c1(c(n(nc1C)C(C)C)C)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1c(C)nn(c1C)C(C)C
• InChI: InChI=1S/C21H34N4O2/c1-15(2)25-18(5)21(17(4)22-25)14-23-9-10-24(19(12-23)8-11-26)13-20-7-6-16(3)27-20/h6-7,15,19,26H,8-14H2,1-5H3
• InChIKey: HNMJVKNIIUYZRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-{4-[(1-isopropyl-3,5-dimethylpyrazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1-[(5-methyl-2-furyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.9217415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.64335704
• LogD (pH = 7.4): 1.1040426
• Log P: 1.7078426
• 摩尔折射率: 121.4439 cm^3
• 极化性: 41.997383 Å^3
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.84
• LOG S: -2.87
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 6