2-(1-methyl-1H-pyrazole-5-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline

• ChemBase ID: 683470
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)c3n(ncc3)C)CCc2cc1
• Canonical SMILES: O=C(c1ccnn1C)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O3S/c1-20-17(6-8-19-20)18(23)21-11-7-14-4-5-16(12-15(14)13-21)26(24,25)22-9-2-3-10-22/h4-6,8,12H,2-3,7,9-11,13H2,1H3
• InChIKey: AOVLCGCPZHYTHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-methyl-1H-pyrazole-5-carbonyl)-7-(pyrrolidine-1-sulfonyl)-1,2,3,4-tetrahydroisoquinoline
• IUPAC Traditional name: 2-(2-methylpyrazole-3-carbonyl)-7-(pyrrolidine-1-sulfonyl)-3,4-dihydro-1H-isoquinoline
• Synonyms: 2-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-7-(pyrrolidin-1-ylsulfonyl)-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.84262663
• LogD (pH = 7.4): 0.84264123
• Log P: 0.8426414
• Molar Refractivity: 111.1252 cm^3
• Polarizability: 38.078106 Å^3
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.36
• LOG S: -2.93
• Polar Surface Area: 75.51 Å^2
• Rotatable Bonds: 2