2-ethyl-1-(propan-2-yl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

• ChemBase编号: 496050
• 分子式: C19H26N4O
• 平均质量: 326.43594
• 单一同位素质量: 326.21066147
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C19H26N4O/c1-4-17-13-22(11-12-23(17)14(2)3)19(24)16-7-5-15(6-8-16)18-9-10-20-21-18/h5-10,14,17H,4,11-13H2,1-3H3,(H,20,21)
• InChIKey: IMXWLWIKRUDWEG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(propan-2-yl)-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine
• 别名: 2-ethyl-1-isopropyl-4-[4-(1H-pyrazol-3-yl)benzoyl]piperazine

理论计算性质

JChem

• Acid pKa: 14.759198
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.74510235
• LogD (pH = 7.4): 2.503675
• Log P: 3.168098
• 摩尔折射率: 97.5417 cm^3
• 极化性: 38.31014 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.42
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4