1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase编号: 550065
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: c1(n(nc(c1)C(C)C)CC)C(=O)N1CCN(C(=O)c2[nH]ccc2)CC1
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCN(CC1)C(=O)c1ccc[nH]1)C(C)C
• InChI: InChI=1S/C18H25N5O2/c1-4-23-16(12-15(20-23)13(2)3)18(25)22-10-8-21(9-11-22)17(24)14-6-5-7-19-14/h5-7,12-13,19H,4,8-11H2,1-3H3
• InChIKey: KEPHRODZUBTRQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC传统名: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)-4-(1H-pyrrole-2-carbonyl)piperazine
• 别名: 1-[(1-ethyl-3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-(1H-pyrrol-2-ylcarbonyl)piperazine

理论计算性质

JChem

• Acid pKa: 13.757103
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2788043
• LogD (pH = 7.4): 1.2788723
• Log P: 1.2788732
• 摩尔折射率: 107.8803 cm^3
• 极化性: 35.830868 Å^3
• 极化表面积: 74.23 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: -1.78
• LOG S: -1.49
• 极化表面积: 74.23 Å^2
• 可自由旋转的化学键: 4