N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

• ChemBase ID: 468295
• Molecular Formular: C19H20N4O2S
• Molecular Mass: 368.4527
• Monoisotopic Mass: 368.1306969
• SMILES: c1(n[nH]c2c1cccc2)C(=O)NCC1CN(C(=O)c2cscc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1cccc2)NCC1CCCN(C1)C(=O)c1cscc1
• InChI: InChI=1S/C19H20N4O2S/c24-18(17-15-5-1-2-6-16(15)21-22-17)20-10-13-4-3-8-23(11-13)19(25)14-7-9-26-12-14/h1-2,5-7,9,12-13H,3-4,8,10-11H2,(H,20,24)(H,21,22)
• InChIKey: QHSQBULSRXTKOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-{[1-(thiophene-3-carbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide
• Synonyms: N-{[1-(3-thienylcarbonyl)piperidin-3-yl]methyl}-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.228328
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1468692
• LogD (pH = 7.4): 2.1407053
• Log P: 2.1469488
• Molar Refractivity: 101.894 cm^3
• Polarizability: 38.900852 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.32
• LOG S: -3.01
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 4