N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 561073
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C1(N(Cc2c(C1)cccc2)C)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CN1Cc2ccccc2CC1C(=O)N(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-25-14-18-11-7-6-10-17(18)12-21(25)22(27)26(2)15-19-13-20(24-23-19)16-8-4-3-5-9-16/h3-11,13,21H,12,14-15H2,1-2H3,(H,23,24)
• InChIKey: OEJRCHJLDPGLJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: N,2-dimethyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• Synonyms: N,2-dimethyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydro-3-isoquinolinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114777
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.692841
• LogD (pH = 7.4): 3.1009548
• Log P: 3.2666142
• Molar Refractivity: 108.2975 cm^3
• Polarizability: 42.616688 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.76
• LOG S: -4.18
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 4