5-{1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide

• ChemBase编号: 795579
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: n1(nc(c(c1C)C(=O)C)C)CC(=O)N1C(c2sc(C(=O)N)cc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)Cn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C18H22N4O3S/c1-10-17(12(3)23)11(2)22(20-10)9-16(24)21-8-4-5-13(21)14-6-7-15(26-14)18(19)25/h6-7,13H,4-5,8-9H2,1-3H3,(H2,19,25)
• InChIKey: MCLZGWUZVCKVMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[2-(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• IUPAC传统名: 5-{1-[2-(4-acetyl-3,5-dimethylpyrazol-1-yl)acetyl]pyrrolidin-2-yl}thiophene-2-carboxamide
• 别名: 5-{1-[(4-acetyl-3,5-dimethyl-1H-pyrazol-1-yl)acetyl]-2-pyrrolidinyl}-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 13.484131
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49355394
• LogD (pH = 7.4): 0.49407017
• Log P: 0.49407646
• 摩尔折射率: 110.3818 cm^3
• 极化性: 37.11544 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.98
• LOG S: -2.77
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 5