1-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one

• ChemBase编号: 849895
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C
• InChI: InChI=1S/C19H26N4O2/c1-5-14-10-20-22-18(14)15-6-8-23(9-7-15)19(25)16-11(2)17(13(4)24)21-12(16)3/h10,15,21H,5-9H2,1-4H3,(H,20,22)
• InChIKey: AQMGAYAIOAIJDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[4-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

理论计算性质

JChem

• Acid pKa: 12.470633
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9170265
• LogD (pH = 7.4): 1.9171593
• Log P: 1.9171643
• 摩尔折射率: 100.2295 cm^3
• 极化性: 36.637184 Å^3
• 极化表面积: 81.85 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: 2
• Log P: 1.92
• LOG S: -3.34
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4