(3R)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

• ChemBase ID: 474431
• Molecular Formular: C17H22N4O
• Molecular Mass: 298.38278
• Monoisotopic Mass: 298.17936134
• SMILES: c1(cn(nc1)C)CN(C(=O)[C@@H]1NCc2c(C1)cccc2)CC
• Canonical SMILES: CCN(C(=O)[C@@H]1NCc2c(C1)cccc2)Cc1cnn(c1)C
• InChI: InChI=1S/C17H22N4O/c1-3-21(12-13-9-19-20(2)11-13)17(22)16-8-14-6-4-5-7-15(14)10-18-16/h4-7,9,11,16,18H,3,8,10,12H2,1-2H3/t16-/m1/s1
• InChIKey: OSMSTZCFHUDFOG-MRXNPFEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• IUPAC Traditional name: (3R)-N-ethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
• Synonyms: (3R)-N-ethyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.9333412
• LogD (pH = 7.4): 0.7916549
• Log P: 1.4109734
• Molar Refractivity: 98.3257 cm^3
• Polarizability: 33.379047 Å^3
• Polar Surface Area: 50.16 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: 0.57
• LOG S: -1.86
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4