N-[2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide

• ChemBase ID: 606056
• Molecular Formular: C24H24N4O2
• Molecular Mass: 400.47296
• Monoisotopic Mass: 400.18992603
• SMILES: c1(C(=O)N2Cc3c(CC2)ccc(NC(=O)C2(CC2)c2ccccc2)c3)n(ncc1)C
• Canonical SMILES: O=C(C1(CC1)c1ccccc1)Nc1ccc2c(c1)CN(CC2)C(=O)c1ccnn1C
• InChI: InChI=1S/C24H24N4O2/c1-27-21(9-13-25-27)22(29)28-14-10-17-7-8-20(15-18(17)16-28)26-23(30)24(11-12-24)19-5-3-2-4-6-19/h2-9,13,15H,10-12,14,16H2,1H3,(H,26,30)
• InChIKey: ZRXHPMRWMISWRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1-methyl-1H-pyrazole-5-carbonyl)-1,2,3,4-tetrahydroisoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[2-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-1-phenylcyclopropane-1-carboxamide
• Synonyms: N-{2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}-1-phenylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.578349
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0907712
• LogD (pH = 7.4): 3.0907855
• Log P: 3.090786
• Molar Refractivity: 128.4911 cm^3
• Polarizability: 43.54615 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.92
• LOG S: -2.9
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4