4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 508045
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CC(=O)N(CC1)CCc1ccccc1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(C(=O)C1)CCc1ccccc1)C(C)C
• InChI: InChI=1S/C21H28N4O2/c1-4-25-19(14-18(22-25)16(2)3)21(27)24-13-12-23(20(26)15-24)11-10-17-8-6-5-7-9-17/h5-9,14,16H,4,10-13,15H2,1-3H3
• InChIKey: DAGMNXYMUZLXDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1-(2-phenylethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 18.446445
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3107338
• LogD (pH = 7.4): 2.310801
• Log P: 2.310802
• 摩尔折射率: 117.351 cm^3
• 极化性: 40.14813 Å^3
• 极化表面积: 58.44 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: 3
• 质子供体: 0
• Log P: 1.18
• LOG S: -2.89
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 6