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

• ChemBase ID: 547515
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: c1(cc(n[nH]1)c1n(ccc1)C)C(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: O=C(c1[nH]nc(c1)c1cccn1C)NCCCN1CCCc2c1cccc2
• InChI: InChI=1S/C21H25N5O/c1-25-12-5-10-20(25)17-15-18(24-23-17)21(27)22-11-6-14-26-13-4-8-16-7-2-3-9-19(16)26/h2-3,5,7,9-10,12,15H,4,6,8,11,13-14H2,1H3,(H,22,27)(H,23,24)
• InChIKey: PDGDDZBISMYAOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methyl-1H-pyrrol-2-yl)-N-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-5-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-[3-(3,4-dihydro-1(2H)-quinolinyl)propyl]-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 9.377676
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6911986
• LogD (pH = 7.4): 2.972932
• Log P: 2.9825659
• Molar Refractivity: 109.1888 cm^3
• Polarizability: 41.374084 Å^3
• Polar Surface Area: 65.95 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 2
• H Donor: 2
• Log P: 2.29
• LOG S: -3.81
• Polar Surface Area: 65.95 Å^2