2-(1H-pyrazol-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]butanamide

• ChemBase ID: 389973
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: n1(C(C(=O)NCCN2Cc3c(CC2)cccc3)CC)nccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C18H24N4O/c1-2-17(22-11-5-9-20-22)18(23)19-10-13-21-12-8-15-6-3-4-7-16(15)14-21/h3-7,9,11,17H,2,8,10,12-14H2,1H3,(H,19,23)
• InChIKey: FZYXEBWYJOBZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]butanamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.358589
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.118777335
• LogD (pH = 7.4): 1.7801564
• Log P: 2.1701155
• Molar Refractivity: 102.7241 cm^3
• Polarizability: 35.229298 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.9
• LOG S: -3.1
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6