N-methyl-5-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 727612
• Molecular Formular: C20H22N4O2S
• Molecular Mass: 382.47928
• Monoisotopic Mass: 382.14634696
• SMILES: c1(c2c(n[nH]1)CCN(C2)Cc1oc(cc1)Sc1ccc(cc1)C)C(=O)NC
• Canonical SMILES: CNC(=O)c1[nH]nc2c1CN(CC2)Cc1ccc(o1)Sc1ccc(cc1)C
• InChI: InChI=1S/C20H22N4O2S/c1-13-3-6-15(7-4-13)27-18-8-5-14(26-18)11-24-10-9-17-16(12-24)19(23-22-17)20(25)21-2/h3-8H,9-12H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: XLNCYXNVYITGMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-methyl-5-({5-[(4-methylphenyl)sulfanyl]furan-2-yl}methyl)-2H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-methyl-5-({5-[(4-methylphenyl)thio]-2-furyl}methyl)-4,5,6,7-tetrahydro-2H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.3962
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0201125
• LogD (pH = 7.4): 2.8236127
• Log P: 2.8590376
• Molar Refractivity: 108.8546 cm^3
• Polarizability: 40.765293 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.86
• LOG S: -3.58
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 5