N-(oxolan-2-ylmethyl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

• ChemBase ID: 778703
• Molecular Formular: C18H22N4O4S
• Molecular Mass: 390.45668
• Monoisotopic Mass: 390.1361762
• SMILES: S(=O)(=O)(c1cc2CN(C(=O)c3n[nH]cc3)CCc2cc1)NCC1OCCC1
• Canonical SMILES: O=C(c1n[nH]cc1)N1CCc2c(C1)cc(cc2)S(=O)(=O)NCC1CCCO1
• InChI: InChI=1S/C18H22N4O4S/c23-18(17-5-7-19-21-17)22-8-6-13-3-4-16(10-14(13)12-22)27(24,25)20-11-15-2-1-9-26-15/h3-5,7,10,15,20H,1-2,6,8-9,11-12H2,(H,19,21)
• InChIKey: AUALWLIRKJOGRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxolan-2-ylmethyl)-2-(1H-pyrazole-3-carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide
• IUPAC Traditional name: N-(oxolan-2-ylmethyl)-2-(1H-pyrazole-3-carbonyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
• Synonyms: 2-(1H-pyrazol-3-ylcarbonyl)-N-(tetrahydrofuran-2-ylmethyl)-1,2,3,4-tetrahydroisoquinoline-7-sulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.890594
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9739118
• LogD (pH = 7.4): 0.9726291
• Log P: 0.97393006
• Molar Refractivity: 101.4767 cm^3
• Polarizability: 38.886444 Å^3
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.02
• LOG S: -2.48
• Polar Surface Area: 104.39 Å^2
• Rotatable Bonds: 4