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

• ChemBase ID: 767063
• Molecular Formular: C18H22N4O3S
• Molecular Mass: 374.45728
• Monoisotopic Mass: 374.14126158
• SMILES: S(=O)(=O)(N1CCCC1)c1cc2CN(C(=O)c3[nH]nc(c3)C)CCc2cc1
• Canonical SMILES: O=C(c1[nH]nc(c1)C)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
• InChI: InChI=1S/C18H22N4O3S/c1-13-10-17(20-19-13)18(23)21-9-6-14-4-5-16(11-15(14)12-21)26(24,25)22-7-2-3-8-22/h4-5,10-11H,2-3,6-9,12H2,1H3,(H,19,20)
• InChIKey: SKYUKZWQYPTBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.84231
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.85015297
• LogD (pH = 7.4): 0.84880614
• Log P: 0.85033554
• Molar Refractivity: 100.5007 cm^3
• Polarizability: 38.078617 Å^3
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.25
• LOG S: -3.45
• Polar Surface Area: 86.37 Å^2
• Rotatable Bonds: 2