3-(4-methylphenyl)-N-{2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide

• ChemBase ID: 561054
• Molecular Formular: C25H29N5O2
• Molecular Mass: 431.53006
• Monoisotopic Mass: 431.23212519
• SMILES: N1(C(=O)CCCn2ncnc2)Cc2c(CC1)ccc(NC(=O)CCc1ccc(cc1)C)c2
• Canonical SMILES: O=C(Nc1ccc2c(c1)CN(CC2)C(=O)CCCn1cncn1)CCc1ccc(cc1)C
• InChI: InChI=1S/C25H29N5O2/c1-19-4-6-20(7-5-19)8-11-24(31)28-23-10-9-21-12-14-29(16-22(21)15-23)25(32)3-2-13-30-18-26-17-27-30/h4-7,9-10,15,17-18H,2-3,8,11-14,16H2,1H3,(H,28,31)
• InChIKey: IEQRCCWQPYKRHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenyl)-N-{2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,4-tetrahydroisoquinolin-7-yl}propanamide
• IUPAC Traditional name: 3-(4-methylphenyl)-N-{2-[4-(1,2,4-triazol-1-yl)butanoyl]-3,4-dihydro-1H-isoquinolin-7-yl}propanamide
• Synonyms: 3-(4-methylphenyl)-N-{2-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-1,2,3,4-tetrahydro-7-isoquinolinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.081993
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1528096
• LogD (pH = 7.4): 3.1530516
• Log P: 3.153055
• Molar Refractivity: 138.4394 cm^3
• Polarizability: 47.291073 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.63
• LOG S: -6.1
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 8