5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 465899
• Molecular Formular: C21H25F3N4O3
• Molecular Mass: 438.4434096
• Monoisotopic Mass: 438.18787534
• SMILES: c1(c2c(n(n1)CCC(F)(F)F)CCN(C2)Cc1cc2c(OCCO2)cc1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1nn(c2c1CN(CC2)Cc1ccc2c(c1)OCCO2)CCC(F)(F)F)C
• InChI: InChI=1S/C21H25F3N4O3/c1-26(2)20(29)19-15-13-27(7-5-16(15)28(25-19)8-6-21(22,23)24)12-14-3-4-17-18(11-14)31-10-9-30-17/h3-4,11H,5-10,12-13H2,1-2H3
• InChIKey: LIAVEXQVTQKBBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-N,N-dimethyl-1-(3,3,3-trifluoropropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.6124034
• LogD (pH = 7.4): 1.6919029
• Log P: 1.7577968
• Molar Refractivity: 120.7733 cm^3
• Polarizability: 40.428146 Å^3
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.28
• LOG S: -4.06
• Polar Surface Area: 59.83 Å^2
• Rotatable Bonds: 5