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

• ChemBase编号: 439483
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(c(c([nH]c1C)C(=O)C)C)C(=O)N1CCC(c2cc(n[nH]2)C(C)C)CC1
• Canonical SMILES: CC(c1n[nH]c(c1)C1CCN(CC1)C(=O)c1c(C)[nH]c(c1C)C(=O)C)C
• InChI: InChI=1S/C20H28N4O2/c1-11(2)16-10-17(23-22-16)15-6-8-24(9-7-15)20(26)18-12(3)19(14(5)25)21-13(18)4/h10-11,15,21H,6-9H2,1-5H3,(H,22,23)
• InChIKey: FIBATFMBJFFGSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethyl-4-{4-[3-(propan-2-yl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-1H-pyrrol-2-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(5-isopropyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrol-2-yl}ethanone
• 别名: 1-(4-{[4-(3-isopropyl-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: 12.468952
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.333273
• LogD (pH = 7.4): 2.3340533
• Log P: 2.3340666
• 摩尔折射率: 104.3802 cm^3
• 极化性: 38.47239 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: 2.27
• LOG S: -3.74
• 极化表面积: 81.85 Å^2
• 可自由旋转的化学键: 4