5-methyl-4-{2-[3-(naphthalene-2-carbonyl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-pyrazol-3-one

• ChemBase编号: 364996
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c1(c(=O)[nH][nH]c1C)CC(=O)N1CC(C(=O)c2cc3c(cc2)cccc3)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc2c(c1)cccc2)Cc1c(C)[nH][nH]c1=O
• InChI: InChI=1S/C22H23N3O3/c1-14-19(22(28)24-23-14)12-20(26)25-10-4-7-18(13-25)21(27)17-9-8-15-5-2-3-6-16(15)11-17/h2-3,5-6,8-9,11,18H,4,7,10,12-13H2,1H3,(H2,23,24,28)
• InChIKey: CWEUSDBOTIAWKM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.918715
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5267099
• LogD (pH = 7.4): 1.4211385
• Log P: 1.528264
• 摩尔折射率: 118.195 cm^3
• 极化性: 41.835323 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.44
• LOG S: -4.89
• 极化表面积: 86.03 Å^2
• 可自由旋转的化学键: 4