1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 356110
• Molecular Formular: C23H22F3N5O2S
• Molecular Mass: 489.5132896
• Monoisotopic Mass: 489.14463063
• SMILES: c1(c2c(n(n1)CC1CC1)CCN(C(=O)c1c(c(ccc1F)F)F)C2)C(=O)N(Cc1ncsc1)C
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1c(F)ccc(c1F)F)CC1CC1)N(Cc1ncsc1)C
• InChI: InChI=1S/C23H22F3N5O2S/c1-29(9-14-11-34-12-27-14)23(33)21-15-10-30(7-6-18(15)31(28-21)8-13-2-3-13)22(32)19-16(24)4-5-17(25)20(19)26/h4-5,11-13H,2-3,6-10H2,1H3
• InChIKey: VYSSHTRRSJUEDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-(cyclopropylmethyl)-N-methyl-N-(1,3-thiazol-4-ylmethyl)-5-(2,3,6-trifluorobenzoyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.511879
• LogD (pH = 7.4): 2.5120213
• Log P: 2.5120232
• Molar Refractivity: 132.1331 cm^3
• Polarizability: 44.11218 Å^3
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.15
• LOG S: -5.53
• Polar Surface Area: 71.33 Å^2
• Rotatable Bonds: 6