6-chloro-2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]quinolin-4-ol

• ChemBase ID: 733997
• Molecular Formular: C17H17ClN4O
• Molecular Mass: 328.79608
• Monoisotopic Mass: 328.10908886
• SMILES: n1[nH]c2c(c1CNCc1nc3c(c(c1)O)cc(cc3)Cl)CCC2
• Canonical SMILES: Clc1ccc2c(c1)c(O)cc(n2)CNCc1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H17ClN4O/c18-10-4-5-14-13(6-10)17(23)7-11(20-14)8-19-9-16-12-2-1-3-15(12)21-22-16/h4-7,19H,1-3,8-9H2,(H,20,23)(H,21,22)
• InChIKey: DVQAAYUFMGTOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]quinolin-4-ol
• IUPAC Traditional name: 6-chloro-2-[({1H,4H,5H,6H-cyclopenta[c]pyrazol-3-ylmethyl}amino)methyl]quinolin-4-ol
• Synonyms: 6-chloro-2-{[(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylmethyl)amino]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.837094
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.987616
• LogD (pH = 7.4): 2.9056962
• Log P: 2.9531088
• Molar Refractivity: 90.1813 cm^3
• Polarizability: 35.64947 Å^3
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.52
• LOG S: -3.6
• Polar Surface Area: 73.83 Å^2
• Rotatable Bonds: 4