N-[2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide

• ChemBase ID: 353911
• Molecular Formular: C21H26N4O3
• Molecular Mass: 382.45614
• Monoisotopic Mass: 382.20049071
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2OCCC2)c3)c(n(nc1)CC)C
• Canonical SMILES: CCn1ncc(c1C)C(=O)N1CCc2c(C1)cc(cc2)NC(=O)C1CCCO1
• InChI: InChI=1S/C21H26N4O3/c1-3-25-14(2)18(12-22-25)21(27)24-9-8-15-6-7-17(11-16(15)13-24)23-20(26)19-5-4-10-28-19/h6-7,11-12,19H,3-5,8-10,13H2,1-2H3,(H,23,26)
• InChIKey: SMCRKECIHRKHLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-ethyl-5-methyl-1H-pyrazole-4-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]oxolane-2-carboxamide
• IUPAC Traditional name: N-[2-(1-ethyl-5-methylpyrazole-4-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxolane-2-carboxamide
• Synonyms: N-{2-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}tetrahydrofuran-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801267
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7011276
• LogD (pH = 7.4): 1.7011696
• Log P: 1.7011718
• Molar Refractivity: 120.2564 cm^3
• Polarizability: 40.1156 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.23
• LOG S: -3.5
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 4