1-(cyclopropylmethyl)-N-ethyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 366005
• Molecular Formular: C19H22N6O2S
• Molecular Mass: 398.48198
• Monoisotopic Mass: 398.15249497
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)ccs3)C2)CC1CC1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)C(=O)c1cn2c(n1)scc2)CC1CC1
• InChI: InChI=1S/C19H22N6O2S/c1-2-20-17(26)16-13-10-23(6-5-15(13)25(22-16)9-12-3-4-12)18(27)14-11-24-7-8-28-19(24)21-14/h7-8,11-12H,2-6,9-10H2,1H3,(H,20,26)
• InChIKey: PRSWXESIELOAMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-ethyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-ethyl-5-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-ethyl-5-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.001688
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.95813435
• LogD (pH = 7.4): 0.95816624
• Log P: 0.9581667
• Molar Refractivity: 129.1194 cm^3
• Polarizability: 39.192505 Å^3
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.14
• LOG S: -5.73
• Polar Surface Area: 84.53 Å^2
• Rotatable Bonds: 4