3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one

• ChemBase ID: 484610
• Molecular Formular: C20H26N4O
• Molecular Mass: 338.44664
• Monoisotopic Mass: 338.21066147
• SMILES: c1(c2c(n[nH]1)CCC2)CN(CCC(=O)N1c2c(CCC1)cccc2)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCC2)CCC(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C20H26N4O/c1-23(14-18-16-8-4-9-17(16)21-22-18)13-11-20(25)24-12-5-7-15-6-2-3-10-19(15)24/h2-3,6,10H,4-5,7-9,11-14H2,1H3,(H,21,22)
• InChIKey: CJOHCTWXUQOOIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-1-(1,2,3,4-tetrahydroquinolin-1-yl)propan-1-one
• IUPAC Traditional name: 3-({2H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}(methyl)amino)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
• Synonyms: 3-(3,4-dihydroquinolin-1(2H)-yl)-N-methyl-3-oxo-N-(2,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)propan-1-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.671577
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20091784
• LogD (pH = 7.4): 1.9408152
• Log P: 2.5182505
• Molar Refractivity: 100.7108 cm^3
• Polarizability: 38.089626 Å^3
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.82
• LOG S: -4.08
• Polar Surface Area: 52.23 Å^2
• Rotatable Bonds: 5