N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 679297
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: n1(nc(c(c1C)Cl)C)CCNC(=O)C(N1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCCn1nc(c(c1C)Cl)C
• InChI: InChI=1S/C19H25ClN4O/c1-13-18(20)14(2)24(22-13)11-9-21-19(25)15(3)23-10-8-16-6-4-5-7-17(16)12-23/h4-7,15H,8-12H2,1-3H3,(H,21,25)
• InChIKey: ZOTFQZPVMYIBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: N-[2-(4-chloro-3,5-dimethylpyrazol-1-yl)ethyl]-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
• Synonyms: N-[2-(4-chloro-3,5-dimethyl-1H-pyrazol-1-yl)ethyl]-2-(3,4-dihydro-2(1H)-isoquinolinyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.738852
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.765047
• LogD (pH = 7.4): 2.32008
• Log P: 2.5825691
• Molar Refractivity: 112.7461 cm^3
• Polarizability: 38.81067 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.07
• LOG S: -5.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5