3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide

• ChemBase ID: 678096
• Molecular Formular: C23H26N4O
• Molecular Mass: 374.47874
• Monoisotopic Mass: 374.21066147
• SMILES: c1(c(n(nc1C)C)C)NC(=O)c1cc(CN2Cc3c(CC2)cccc3)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CN1CCc2c(C1)cccc2)Nc1c(C)nn(c1C)C
• InChI: InChI=1S/C23H26N4O/c1-16-22(17(2)26(3)25-16)24-23(28)20-10-6-7-18(13-20)14-27-12-11-19-8-4-5-9-21(19)15-27/h4-10,13H,11-12,14-15H2,1-3H3,(H,24,28)
• InChIKey: GIEQCEMHFLXNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,2,3,4-tetrahydroisoquinolin-2-ylmethyl)-N-(trimethyl-1H-pyrazol-4-yl)benzamide
• IUPAC Traditional name: 3-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(trimethylpyrazol-4-yl)benzamide
• Synonyms: 3-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)-N-(1,3,5-trimethyl-1H-pyrazol-4-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.547585
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4196017
• LogD (pH = 7.4): 3.1026368
• Log P: 3.5296805
• Molar Refractivity: 126.701 cm^3
• Polarizability: 42.713757 Å^3
• Polar Surface Area: 50.16 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: 2.3
• LOG S: -3.89
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 4