1-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 515876
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: S(=O)(=O)(c1c2c(CN(C(=O)Cn3nccc3)CC2)ccc1)N1CCOCC1
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2S(=O)(=O)N1CCOCC1)Cn1cccn1
• InChI: InChI=1S/C18H22N4O4S/c23-18(14-21-7-2-6-19-21)20-8-5-16-15(13-20)3-1-4-17(16)27(24,25)22-9-11-26-12-10-22/h1-4,6-7H,5,8-14H2
• InChIKey: IKFCMDXWECQSHR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(morpholine-4-sulfonyl)-1,2,3,4-tetrahydroisoquinolin-2-yl]-2-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 1-[5-(morpholine-4-sulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(pyrazol-1-yl)ethanone
• Synonyms: 5-(morpholin-4-ylsulfonyl)-2-(1H-pyrazol-1-ylacetyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.118630424
• LogD (pH = 7.4): 0.118741356
• Log P: 0.11874277
• Molar Refractivity: 111.6096 cm^3
• Polarizability: 39.0842 Å^3
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.61
• LOG S: -2.57
• Polar Surface Area: 84.74 Å^2
• Rotatable Bonds: 3