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

• ChemBase编号: 628006
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CCC(c2c(cn[nH]2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1[nH]ncc1c1ccccc1)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C20H23N5O2/c1-13-16(20(27)24-22-13)11-18(26)25-9-7-15(8-10-25)19-17(12-21-23-19)14-5-3-2-4-6-14/h2-6,12,15H,7-11H2,1H3,(H,21,23)(H2,22,24,27)
• InChIKey: ZQXWCVRDGZMAEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.918997
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.61855644
• LogD (pH = 7.4): 0.51310563
• Log P: 0.6201761
• 摩尔折射率: 115.2635 cm^3
• 极化性: 40.19223 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.88
• LOG S: -4.32
• 极化表面积: 97.64 Å^2
• 可自由旋转的化学键: 4