3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one

• ChemBase编号: 864280
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: C1(CC(=O)N2CCC(c3c(cn[nH]3)CC)CC2)N(C(C)C)CCNC1=O
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)CC1C(=O)NCCN1C(C)C
• InChI: InChI=1S/C19H31N5O2/c1-4-14-12-21-22-18(14)15-5-8-23(9-6-15)17(25)11-16-19(26)20-7-10-24(16)13(2)3/h12-13,15-16H,4-11H2,1-3H3,(H,20,26)(H,21,22)
• InChIKey: HCUMUVRTUXEGCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-(propan-2-yl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(4-ethyl-2H-pyrazol-3-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one
• 别名: 3-{2-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]-2-oxoethyl}-4-isopropylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.157188
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.8525233
• LogD (pH = 7.4): 0.49192992
• Log P: 0.6295168
• 摩尔折射率: 102.2046 cm^3
• 极化性: 39.02108 Å^3
• 极化表面积: 81.33 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: 4
• 质子供体: 2
• Log P: 0.6
• LOG S: -2.35
• 极化表面积: 81.33 Å^2
• 可自由旋转的化学键: 5