5-butyl-4-(1H-pyrazole-3-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one

• ChemBase编号: 713776
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: N1(C(=O)CN(C(=O)c2n[nH]cc2)C(C1)CCCC)c1c2c(ccc1)CCCC2
• Canonical SMILES: CCCCC1CN(C(=O)CN1C(=O)c1n[nH]cc1)c1cccc2c1CCCC2
• InChI: InChI=1S/C22H28N4O2/c1-2-3-9-17-14-26(20-11-6-8-16-7-4-5-10-18(16)20)21(27)15-25(17)22(28)19-12-13-23-24-19/h6,8,11-13,17H,2-5,7,9-10,14-15H2,1H3,(H,23,24)
• InChIKey: UJBAXNCBHISNRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-butyl-4-(1H-pyrazole-3-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one
• IUPAC传统名: 5-butyl-4-(1H-pyrazole-3-carbonyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)piperazin-2-one
• 别名: 5-butyl-4-(1H-pyrazol-3-ylcarbonyl)-1-(5,6,7,8-tetrahydro-1-naphthalenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 10.253248
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.8465784
• LogD (pH = 7.4): 3.845984
• Log P: 3.846588
• 摩尔折射率: 109.381 cm^3
• 极化性: 41.258965 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.39
• 极化表面积: 69.3 Å^2
• 可自由旋转的化学键: 5