N-(5-methyl-1H-pyrazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide

• ChemBase编号: 470455
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: s1c(C(=O)Nc2n[nH]c(c2)C)ccc1C1NCCC1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1n[nH]c(c1)C
• InChI: InChI=1S/C13H16N4OS/c1-8-7-12(17-16-8)15-13(18)11-5-4-10(19-11)9-3-2-6-14-9/h4-5,7,9,14H,2-3,6H2,1H3,(H2,15,16,17,18)
• InChIKey: PSSBMWJKPOODDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(5-methyl-1H-pyrazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• IUPAC传统名: N-(5-methyl-1H-pyrazol-3-yl)-5-(pyrrolidin-2-yl)thiophene-2-carboxamide
• 别名: N-(5-methyl-1H-pyrazol-3-yl)-5-(2-pyrrolidinyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 11.455844
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.91993815
• LogD (pH = 7.4): 0.2694266
• Log P: 2.2325675
• 摩尔折射率: 77.8753 cm^3
• 极化性: 28.368395 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.57
• LOG S: -2.55
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3