ethyl 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase ID: 402615
• Molecular Formular: C22H29N3O2
• Molecular Mass: 367.48456
• Monoisotopic Mass: 367.22597718
• SMILES: c12c(nn(c1CCN(C2)CCCc1ccccc1)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CCCc1ccccc1)CC2)CC1CC1
• InChI: InChI=1S/C22H29N3O2/c1-2-27-22(26)21-19-16-24(13-6-9-17-7-4-3-5-8-17)14-12-20(19)25(23-21)15-18-10-11-18/h3-5,7-8,18H,2,6,9-16H2,1H3
• InChIKey: BVNZTFBADXFVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC Traditional name: ethyl 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• Synonyms: ethyl 1-(cyclopropylmethyl)-5-(3-phenylpropyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.006851
• LogD (pH = 7.4): 3.5791528
• Log P: 3.8581064
• Molar Refractivity: 119.1141 cm^3
• Polarizability: 41.250942 Å^3
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.49
• LOG S: -5.33
• Polar Surface Area: 47.36 Å^2
• Rotatable Bonds: 7