4-methyl-3-[(5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole

• ChemBase ID: 405377
• Molecular Formular: C17H22N6OS
• Molecular Mass: 358.46118
• Monoisotopic Mass: 358.15758035
• SMILES: c12c(n[nH]c1CCN(C2)Cc1oc(Sc2n(cnn2)C)cc1)C(C)C
• Canonical SMILES: CC(c1n[nH]c2c1CN(CC2)Cc1ccc(o1)Sc1nncn1C)C
• InChI: InChI=1S/C17H22N6OS/c1-11(2)16-13-9-23(7-6-14(13)19-20-16)8-12-4-5-15(24-12)25-17-21-18-10-22(17)3/h4-5,10-11H,6-9H2,1-3H3,(H,19,20)
• InChIKey: OSJSOHMWDAHKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(5-{[3-(propan-2-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]methyl}furan-2-yl)sulfanyl]-4H-1,2,4-triazole
• IUPAC Traditional name: 3-{[5-({3-isopropyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}methyl)furan-2-yl]sulfanyl}-4-methyl-1,2,4-triazole
• Synonyms: 3-isopropyl-5-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.7308445
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8827908
• LogD (pH = 7.4): 2.116142
• Log P: 2.2166717
• Molar Refractivity: 101.8604 cm^3
• Polarizability: 37.497536 Å^3
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.51
• LOG S: -2.09
• Polar Surface Area: 75.77 Å^2
• Rotatable Bonds: 5