1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase ID: 760481
• Molecular Formular: C28H31N5O2
• Molecular Mass: 469.57804
• Monoisotopic Mass: 469.24777526
• SMILES: c1(c2c(n(n1)CCc1ccc(cc1)OC)CCN(C2)Cc1c2c(ncc1)cccc2)C(=O)N(C)C
• Canonical SMILES: COc1ccc(cc1)CCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)N(C)C
• InChI: InChI=1S/C28H31N5O2/c1-31(2)28(34)27-24-19-32(18-21-12-15-29-25-7-5-4-6-23(21)25)16-14-26(24)33(30-27)17-13-20-8-10-22(35-3)11-9-20/h4-12,15H,13-14,16-19H2,1-3H3
• InChIKey: ARULEPZXYJWCSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: 1-[2-(4-methoxyphenyl)ethyl]-N,N-dimethyl-5-(4-quinolinylmethyl)-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): 1.540601
• LogD (pH = 7.4): 3.1627836
• Log P: 3.4951243
• Molar Refractivity: 149.6661 cm^3
• Polarizability: 53.598984 Å^3
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 2.8
• LOG S: -4.83
• Polar Surface Area: 63.49 Å^2
• Rotatable Bonds: 6