N-butyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxamide

• ChemBase ID: 676247
• Molecular Formular: C16H17N3O2
• Molecular Mass: 283.32508
• Monoisotopic Mass: 283.1320768
• SMILES: c1(oc(C(=O)NCCCC)cc1)c1c2c([nH]cc2)ncc1
• Canonical SMILES: CCCCNC(=O)c1ccc(o1)c1ccnc2c1cc[nH]2
• InChI: InChI=1S/C16H17N3O2/c1-2-3-8-19-16(20)14-5-4-13(21-14)11-6-9-17-15-12(11)7-10-18-15/h4-7,9-10H,2-3,8H2,1H3,(H,17,18)(H,19,20)
• InChIKey: VGSAUWLWCSOOHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxamide
• IUPAC Traditional name: N-butyl-5-{1H-pyrrolo[2,3-b]pyridin-4-yl}furan-2-carboxamide
• Synonyms: N-butyl-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.368117
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.2458234
• LogD (pH = 7.4): 2.247465
• Log P: 2.2474859
• Molar Refractivity: 80.1935 cm^3
• Polarizability: 32.01068 Å^3
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.33
• LOG S: -4.11
• Polar Surface Area: 70.92 Å^2
• Rotatable Bonds: 5