1,5-dimethyl-4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 579647
• 分子式: C25H34N4O2
• 平均质量: 422.56306
• 单一同位素质量: 422.26817635
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN(CC1CCN(Cc2oc(cc2)C)CC1)C
• Canonical SMILES: CN(Cc1c(=O)n(n(c1C)C)c1ccccc1)CC1CCN(CC1)Cc1ccc(o1)C
• InChI: InChI=1S/C25H34N4O2/c1-19-10-11-23(31-19)17-28-14-12-21(13-15-28)16-26(3)18-24-20(2)27(4)29(25(24)30)22-8-6-5-7-9-22/h5-11,21H,12-18H2,1-4H3
• InChIKey: QRGCTMZONTZVTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,5-dimethyl-4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-2-phenyl-2,3-dihydro-1H-pyrazol-3-one
• IUPAC传统名: 1,5-dimethyl-4-{[methyl({1-[(5-methylfuran-2-yl)methyl]piperidin-4-yl}methyl)amino]methyl}-2-phenylpyrazol-3-one
• 别名: 1,5-dimethyl-4-{[methyl({1-[(5-methyl-2-furyl)methyl]-4-piperidinyl}methyl)amino]methyl}-2-phenyl-1,2-dihydro-3H-pyrazol-3-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -3.8635042
• LogD (pH = 7.4): -0.8091975
• Log P: 2.5141857
• 摩尔折射率: 126.6977 cm^3
• 极化性: 48.0186 Å^3
• 极化表面积: 43.17 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: 4
• 质子供体: 0
• Log P: 2.13
• LOG S: -2.98
• 极化表面积: 46.55 Å^2
• 可自由旋转的化学键: 7