[(1-ethyl-1H-pyrazol-4-yl)methyl][1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine

• ChemBase ID: 668287
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1n(cc(c1)CNC(CN1Cc2c(CC1)cccc2)C)CC
• Canonical SMILES: CCn1ncc(c1)CNC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C18H26N4/c1-3-22-13-16(11-20-22)10-19-15(2)12-21-9-8-17-6-4-5-7-18(17)14-21/h4-7,11,13,15,19H,3,8-10,12,14H2,1-2H3
• InChIKey: GZLKFMRKGCXHKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl][1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]amine
• IUPAC Traditional name: [1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl][(1-ethylpyrazol-4-yl)methyl]amine
• Synonyms: 1-(3,4-dihydroisoquinolin-2(1H)-yl)-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2677487
• LogD (pH = 7.4): 0.9262281
• Log P: 2.5158439
• Molar Refractivity: 103.3181 cm^3
• Polarizability: 35.491295 Å^3
• Polar Surface Area: 33.09 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: 2.71
• LOG S: -2.68
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 6