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

• ChemBase ID: 542623
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c1(c([nH]nc1C)C)CCC(=O)NCC(N1Cc2c(CC1)cccc2)(C)C
• Canonical SMILES: O=C(NCC(N1CCc2c(C1)cccc2)(C)C)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C21H30N4O/c1-15-19(16(2)24-23-15)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: JGOHCYPJGWYAAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.1082115
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.13304694
• LogD (pH = 7.4): 1.6421273
• Log P: 2.5875695
• Molar Refractivity: 107.1124 cm^3
• Polarizability: 40.59769 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