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

• ChemBase编号: 316314
• 分子式: C23H30N4O2
• 平均质量: 394.5099
• 单一同位素质量: 394.23687622
• SMILES: c1(c(nn(c1)C)c1ccccc1)CN1CC(N(Cc2oc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)Cc1cn(nc1c1ccccc1)C
• InChI: InChI=1S/C23H30N4O2/c1-18-8-9-22(29-18)17-27-12-11-26(16-21(27)10-13-28)15-20-14-25(2)24-23(20)19-6-4-3-5-7-19/h3-9,14,21,28H,10-13,15-17H2,1-2H3
• InChIKey: QAUNCSVWPUNPQB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(1-methyl-3-phenylpyrazol-4-yl)methyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-[(5-methyl-2-furyl)methyl]-4-[(1-methyl-3-phenyl-1H-pyrazol-4-yl)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): 0.06823893
• LogD (pH = 7.4): 1.84127
• Log P: 2.6366038
• 摩尔折射率: 127.2995 cm^3
• 极化性: 45.757763 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: 3.36
• LOG S: -3.04
• 极化表面积: 57.67 Å^2
• 可自由旋转的化学键: 7