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

• ChemBase编号: 603093
• 分子式: C19H24N4O3S
• 平均质量: 388.48386
• 单一同位素质量: 388.15691165
• SMILES: c1(c(nn(c1C)CCC(=O)N1C(c2sc(C(=O)N)cc2)CCC1)C)C(=O)C
• Canonical SMILES: O=C(N1CCCC1c1ccc(s1)C(=O)N)CCn1nc(c(c1C)C(=O)C)C
• InChI: InChI=1S/C19H24N4O3S/c1-11-18(13(3)24)12(2)23(21-11)10-8-17(25)22-9-4-5-14(22)15-6-7-16(27-15)19(20)26/h6-7,14H,4-5,8-10H2,1-3H3,(H2,20,26)
• InChIKey: KYGDLEUNTIADOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.484241
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73046005
• LogD (pH = 7.4): 0.73108155
• Log P: 0.7310892
• 摩尔折射率: 115.0812 cm^3
• 极化性: 38.945503 Å^3
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.04
• LOG S: -2.92
• 极化表面积: 98.29 Å^2
• 可自由旋转的化学键: 6