5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-N-(1H-indazol-5-yl)thiophene-2-carboxamide

• ChemBase ID: 666015
• Molecular Formular: C20H20N6OS
• Molecular Mass: 392.4774
• Monoisotopic Mass: 392.14193029
• SMILES: s1c(C2N(Cc3ncc[nH]3)CCC2)ccc1C(=O)Nc1cc2c([nH]nc2)cc1
• Canonical SMILES: O=C(c1ccc(s1)C1CCCN1Cc1ncc[nH]1)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C20H20N6OS/c27-20(24-14-3-4-15-13(10-14)11-23-25-15)18-6-5-17(28-18)16-2-1-9-26(16)12-19-21-7-8-22-19/h3-8,10-11,16H,1-2,9,12H2,(H,21,22)(H,23,25)(H,24,27)
• InChIKey: TXPVNDXKEBTVMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-N-(1H-indazol-5-yl)thiophene-2-carboxamide
• IUPAC Traditional name: 5-[1-(1H-imidazol-2-ylmethyl)pyrrolidin-2-yl]-N-(1H-indazol-5-yl)thiophene-2-carboxamide
• Synonyms: 5-[1-(1H-imidazol-2-ylmethyl)-2-pyrrolidinyl]-N-1H-indazol-5-yl-2-thiophenecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 3
• Log P: 2.52
• LOG S: -4.21
• Polar Surface Area: 89.7 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 11.490361
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5568248
• LogD (pH = 7.4): 2.4707553
• Log P: 2.519644
• Molar Refractivity: 110.9289 cm^3
• Polarizability: 42.32595 Å^3
• Polar Surface Area: 89.7 Å^2
• Rotatable Bonds: 5