(3S)-1-ethyl-4-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one

• ChemBase编号: 600817
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: N1(C(=O)c2n[nH]c(c2)Cn2ccc3c2cccc3)[C@H](C(=O)N(CC1)CC)C
• Canonical SMILES: CCN1CCN([C@H](C1=O)C)C(=O)c1n[nH]c(c1)Cn1ccc2c1cccc2
• InChI: InChI=1S/C20H23N5O2/c1-3-23-10-11-25(14(2)19(23)26)20(27)17-12-16(21-22-17)13-24-9-8-15-6-4-5-7-18(15)24/h4-9,12,14H,3,10-11,13H2,1-2H3,(H,21,22)/t14-/m0/s1
• InChIKey: FDJSHDQOWAGFNS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-1-ethyl-4-[5-(1H-indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
• IUPAC传统名: (3S)-1-ethyl-4-[5-(indol-1-ylmethyl)-1H-pyrazole-3-carbonyl]-3-methylpiperazin-2-one
• 别名: (3S)-1-ethyl-4-{[5-(1H-indol-1-ylmethyl)-1H-pyrazol-3-yl]carbonyl}-3-methyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 9.5063505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.80058
• LogD (pH = 7.4): 1.7973216
• Log P: 1.800625
• 摩尔折射率: 103.6922 cm^3
• 极化性: 39.902245 Å^3
• 极化表面积: 74.23 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -3.78
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 3