3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one

• ChemBase ID: 753688
• Molecular Formular: C21H26N4O
• Molecular Mass: 350.45734
• Monoisotopic Mass: 350.21066147
• SMILES: c1(cn(nc1)C)C1=CCN(CCC(=O)N2Cc3c(CC2)cccc3)CC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CCN1CCC(=CC1)c1cnn(c1)C
• InChI: InChI=1S/C21H26N4O/c1-23-15-20(14-22-23)18-6-10-24(11-7-18)12-9-21(26)25-13-8-17-4-2-3-5-19(17)16-25/h2-6,14-15H,7-13,16H2,1H3
• InChIKey: MBOIJHGNMLARIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(1-methyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridin-1-yl]-1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-1-one
• IUPAC Traditional name: 1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[4-(1-methylpyrazol-4-yl)-3,6-dihydro-2H-pyridin-1-yl]propan-1-one
• Synonyms: 2-{3-[4-(1-methyl-1H-pyrazol-4-yl)-3,6-dihydropyridin-1(2H)-yl]propanoyl}-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8715057
• LogD (pH = 7.4): 0.8960456
• Log P: 1.8980472
• Molar Refractivity: 116.6949 cm^3
• Polarizability: 39.85814 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.95
• LOG S: -3.42
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4