4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one

• ChemBase编号: 647525
• 分子式: C16H26N4O3
• 平均质量: 322.40264
• 单一同位素质量: 322.20049071
• SMILES: c1(C(=O)N2C(C(=O)NCC2)CCO)n(nc(c1)CC(C)C)CC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)c1cc(nn1CC)CC(C)C
• InChI: InChI=1S/C16H26N4O3/c1-4-20-14(10-12(18-20)9-11(2)3)16(23)19-7-6-17-15(22)13(19)5-8-21/h10-11,13,21H,4-9H2,1-3H3,(H,17,22)
• InChIKey: HURXHHQOKXIXEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(2-methylpropyl)-1H-pyrazole-5-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• IUPAC传统名: 4-[2-ethyl-5-(2-methylpropyl)pyrazole-3-carbonyl]-3-(2-hydroxyethyl)piperazin-2-one
• 别名: 4-[(1-ethyl-3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-(2-hydroxyethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.661943
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.1556705
• LogD (pH = 7.4): -0.1555942
• Log P: -0.15559301
• 摩尔折射率: 98.5648 cm^3
• 极化性: 33.07192 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -1.92
• LOG S: -1.22
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 6