(3S)-1-ethyl-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-3-methylpiperazin-2-one

• ChemBase编号: 439768
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)Cc1c[nH]nc1c1ccc2c(c1)ccc(c2)OC
• InChI: InChI=1S/C22H26N4O2/c1-4-25-9-10-26(15(2)22(25)27)14-19-13-23-24-21(19)18-6-5-17-12-20(28-3)8-7-16(17)11-18/h5-8,11-13,15H,4,9-10,14H2,1-3H3,(H,23,24)/t15-/m0/s1
• InChIKey: SVINSPVOMKKOLF-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-4-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-3-methylpiperazin-2-one
• 别名: (3S*)-1-ethyl-4-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.459818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7585664
• LogD (pH = 7.4): 2.8818169
• Log P: 2.956148
• 摩尔折射率: 110.9394 cm^3
• 极化性: 44.891636 Å^3
• 极化表面积: 61.46 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: 1
• Log P: 4.29
• LOG S: -2.56
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3