N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase ID: 493921
• Molecular Formular: C23H26N6O2S
• Molecular Mass: 450.55654
• Monoisotopic Mass: 450.1837951
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(CNC(=O)c2[nH]c3c(c2)cccc3)CCC1
• Canonical SMILES: O=C(c1cc2c([nH]1)cccc2)NCC1CCCN(C1)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C23H26N6O2S/c1-28-15-25-27-23(28)32-21-9-8-18(31-21)14-29-10-4-5-16(13-29)12-24-22(30)20-11-17-6-2-3-7-19(17)26-20/h2-3,6-9,11,15-16,26H,4-5,10,12-14H2,1H3,(H,24,30)
• InChIKey: KNCZJZYDIZHFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC Traditional name: N-{[1-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• Synonyms: N-{[1-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-3-piperidinyl]methyl}-1H-indole-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.3707
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.19163382
• LogD (pH = 7.4): 1.9267042
• Log P: 2.4870536
• Molar Refractivity: 127.6493 cm^3
• Polarizability: 48.875587 Å^3
• Polar Surface Area: 91.98 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 2.32
• LOG S: -6.07
• Polar Surface Area: 91.98 Å^2
• Rotatable Bonds: 7