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

• ChemBase编号: 590764
• 分子式: C13H16N4OS
• 平均质量: 276.35734
• 单一同位素质量: 276.10448215
• SMILES: c1(NC(=O)c2sc(cc2)C2NCCC2)n(ncc1)C
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1)Nc1ccnn1C
• InChI: InChI=1S/C13H16N4OS/c1-17-12(6-8-15-17)16-13(18)11-5-4-10(19-11)9-3-2-7-14-9/h4-6,8-9,14H,2-3,7H2,1H3,(H,16,18)
• InChIKey: QKEYCECZAOWDMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.14267
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.5012406
• LogD (pH = 7.4): -0.3127037
• Log P: 1.6515158
• 摩尔折射率: 86.8814 cm^3
• 极化性: 28.366692 Å^3
• 极化表面积: 58.95 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: 2
• Log P: 0.68
• LOG S: -1.79
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 3