3-propyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide

• ChemBase ID: 725283
• Molecular Formular: C19H26N4O
• Molecular Mass: 326.43594
• Monoisotopic Mass: 326.21066147
• SMILES: c1([nH]nc(c1)CCC)C(=O)NC(CN1Cc2c(CC1)cccc2)C
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)NC(CN1CCc2c(C1)cccc2)C
• InChI: InChI=1S/C19H26N4O/c1-3-6-17-11-18(22-21-17)19(24)20-14(2)12-23-10-9-15-7-4-5-8-16(15)13-23/h4-5,7-8,11,14H,3,6,9-10,12-13H2,1-2H3,(H,20,24)(H,21,22)
• InChIKey: JGPDRKAAKBXBJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propyl-N-[1-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-yl]-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-2-yl]-5-propyl-2H-pyrazole-3-carboxamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-1-methylethyl]-3-propyl-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.798073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.48067707
• LogD (pH = 7.4): 2.2075067
• Log P: 2.7478032
• Molar Refractivity: 97.7775 cm^3
• Polarizability: 36.780666 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.97
• LOG S: -3.26
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6