3-(2-methoxyphenyl)-N-{2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase ID: 605462
• Molecular Formular: C26H30N4O3
• Molecular Mass: 446.5414
• Monoisotopic Mass: 446.23179084
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)CCc2c(OC)cccc2)c3)cc(n[nH]1)C(C)C
• Canonical SMILES: COc1ccccc1CCC(=O)Nc1ccc2c(c1)CN(CC2)C(=O)c1[nH]nc(c1)C(C)C
• InChI: InChI=1S/C26H30N4O3/c1-17(2)22-15-23(29-28-22)26(32)30-13-12-18-8-10-21(14-20(18)16-30)27-25(31)11-9-19-6-4-5-7-24(19)33-3/h4-8,10,14-15,17H,9,11-13,16H2,1-3H3,(H,27,31)(H,28,29)
• InChIKey: ITRRMGJSDRBFOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-{2-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC Traditional name: N-[2-(5-isopropyl-2H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-3-(2-methoxyphenyl)propanamide
• Synonyms: N-{2-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}-3-(2-methoxyphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.717376
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.993499
• LogD (pH = 7.4): 3.9915886
• Log P: 3.993625
• Molar Refractivity: 130.8589 cm^3
• Polarizability: 48.636913 Å^3
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 4.05
• LOG S: -7.21
• Polar Surface Area: 87.32 Å^2
• Rotatable Bonds: 5