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

• ChemBase ID: 648210
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCN1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCN1CCc2c(C1)cccc2
• InChI: InChI=1S/C20H23N5O/c1-24-10-4-7-19(24)17-13-18(23-22-17)20(26)21-9-12-25-11-8-15-5-2-3-6-16(15)14-25/h2-7,10,13H,8-9,11-12,14H2,1H3,(H,21,26)(H,22,23)
• InChIKey: MPHAMUMJJHJXIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.38168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36278272
• LogD (pH = 7.4): 1.9772105
• Log P: 2.184886
• Molar Refractivity: 103.8365 cm^3
• Polarizability: 39.919025 Å^3
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.15
• LOG S: -2.73
• Polar Surface Area: 65.95 Å^2
• Rotatable Bonds: 5