N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide

• ChemBase ID: 419298
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: N1(Cc2c(CC1)cccc2)C(C(=O)NCC1(CC1)Cn1nccc1)C
• Canonical SMILES: O=C(C(N1CCc2c(C1)cccc2)C)NCC1(CC1)Cn1cccn1
• InChI: InChI=1S/C20H26N4O/c1-16(23-12-7-17-5-2-3-6-18(17)13-23)19(25)21-14-20(8-9-20)15-24-11-4-10-22-24/h2-6,10-11,16H,7-9,12-15H2,1H3,(H,21,25)
• InChIKey: JWNQLLJZFRZTQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)propanamide
• IUPAC Traditional name: 2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-{[1-(pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide
• Synonyms: 2-(3,4-dihydro-2(1H)-isoquinolinyl)-N-{[1-(1H-pyrazol-1-ylmethyl)cyclopropyl]methyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.474227
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5064457
• LogD (pH = 7.4): 2.0002642
• Log P: 2.215502
• Molar Refractivity: 110.0226 cm^3
• Polarizability: 38.184902 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.57
• LOG S: -3.86
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6