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

• ChemBase ID: 329350
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: n1[nH]c(c(c1CCC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C)C)C
• Canonical SMILES: O=C(CCc1n[nH]c(c1C)C)NCC(N1CCc2c(C1)cccc2)(C)C
• InChI: InChI=1S/C21H30N4O/c1-15-16(2)23-24-19(15)9-10-20(26)22-14-21(3,4)25-12-11-17-7-5-6-8-18(17)13-25/h5-8H,9-14H2,1-4H3,(H,22,26)(H,23,24)
• InChIKey: ZVNDMTNTUIRVDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[2-methyl-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propyl]propanamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide
• Synonyms: N-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-2-methylpropyl]-3-(4,5-dimethyl-1H-pyrazol-3-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499372
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.12610798
• LogD (pH = 7.4): 1.8981347
• Log P: 2.8435366
• Molar Refractivity: 107.1383 cm^3
• Polarizability: 40.600727 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: 2.77
• LOG S: -4.15
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 6