1-(2-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one

• ChemBase编号: 773744
• 分子式: C27H30N4O2
• 平均质量: 442.5527
• 单一同位素质量: 442.23687622
• SMILES: c1(c(C2CN(C(=O)CN3C(=O)CC(C3)c3ccccc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1C)CN1CC(CC1=O)c1ccccc1
• InChI: InChI=1S/C27H30N4O2/c1-19-8-5-6-12-23(19)24-15-28-29-27(24)21-11-7-13-30(16-21)26(33)18-31-17-22(14-25(31)32)20-9-3-2-4-10-20/h2-6,8-10,12,15,21-22H,7,11,13-14,16-18H2,1H3,(H,28,29)
• InChIKey: MPRJUBGSYRSKCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• IUPAC传统名: 1-(2-{3-[4-(2-methylphenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethyl)-4-phenylpyrrolidin-2-one
• 别名: 1-(2-{3-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-piperidinyl}-2-oxoethyl)-4-phenyl-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.298155
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8807948
• LogD (pH = 7.4): 2.8808596
• Log P: 2.8808606
• 摩尔折射率: 129.9275 cm^3
• 极化性: 50.673347 Å^3
• 极化表面积: 69.3 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: 3.2
• LOG S: -5.7
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5