3-(3-methoxyphenyl)-5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyrazole

• ChemBase编号: 440669
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(C(=O)N2CC3N(CC2)CCN(C3)C)cc(n[nH]1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c(c1)C(=O)N1CCN2C(C1)CN(CC2)C
• InChI: InChI=1S/C19H25N5O2/c1-22-6-7-23-8-9-24(13-15(23)12-22)19(25)18-11-17(20-21-18)14-4-3-5-16(10-14)26-2/h3-5,10-11,15H,6-9,12-13H2,1-2H3,(H,20,21)
• InChIKey: OICMLYOGJSLZKL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-5-{8-methyl-octahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyrazole
• IUPAC传统名: 3-(3-methoxyphenyl)-5-{8-methyl-hexahydro-1H-pyrazino[1,2-a]piperazine-2-carbonyl}-1H-pyrazole
• 别名: 2-{[3-(3-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-8-methyloctahydro-2H-pyrazino[1,2-a]pyrazine

理论计算性质

JChem

• Acid pKa: 9.343748
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2053512
• LogD (pH = 7.4): 0.532247
• Log P: 0.9327876
• 摩尔折射率: 101.4925 cm^3
• 极化性: 39.7711 Å^3
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.67
• 极化表面积: 64.7 Å^2
• 可自由旋转的化学键: 3