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

• ChemBase ID: 529947
• Molecular Formular: C27H29N5O2
• Molecular Mass: 455.55146
• Monoisotopic Mass: 455.23212519
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)Cc1cc(OC)ccc1)C(=O)NCC
• Canonical SMILES: CCNC(=O)c1nn(c2c1CN(CC2)Cc1ccnc2c1cccc2)Cc1cccc(c1)OC
• InChI: InChI=1S/C27H29N5O2/c1-3-28-27(33)26-23-18-31(17-20-11-13-29-24-10-5-4-9-22(20)24)14-12-25(23)32(30-26)16-19-7-6-8-21(15-19)34-2/h4-11,13,15H,3,12,14,16-18H2,1-2H3,(H,28,33)
• InChIKey: CHBJOBBUYUYXJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC Traditional name: N-ethyl-1-[(3-methoxyphenyl)methyl]-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• Synonyms: N-ethyl-1-(3-methoxybenzyl)-5-(4-quinolinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.110145
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3500619
• LogD (pH = 7.4): 2.9873686
• Log P: 3.339595
• Molar Refractivity: 144.763 cm^3
• Polarizability: 51.83249 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.3
• LOG S: -5.47
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 5