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

• ChemBase编号: 452565
• 分子式: C23H31N5O
• 平均质量: 393.52514
• 单一同位素质量: 393.25286064
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)CN1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)Cc1c(C)n(n(c1=O)c1ccccc1)C)C
• InChI: InChI=1S/C23H31N5O/c1-16(2)21-14-22(25-24-21)18-10-12-27(13-11-18)15-20-17(3)26(4)28(23(20)29)19-8-6-5-7-9-19/h5-9,14,16,18H,10-13,15H2,1-4H3,(H,24,25)
• InChIKey: LUBHEQOKTJEHQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0339365
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.24223505
• LogD (pH = 7.4): 1.440212
• Log P: 2.8348105
• 摩尔折射率: 118.4958 cm^3
• 极化性: 44.511105 Å^3
• 极化表面积: 55.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.46
• LOG S: -4.17
• 极化表面积: 58.85 Å^2
• 可自由旋转的化学键: 5