3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea

• ChemBase ID: 522727
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1c2c(nc(cc2)C)ccc1)C1CC1
• Canonical SMILES: O=C(Nc1cccc2c1ccc(n2)C)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C20H23N5O/c1-14-6-9-16-17(23-14)4-2-5-18(16)24-20(26)21-11-3-13-25-19(10-12-22-25)15-7-8-15/h2,4-6,9-10,12,15H,3,7-8,11,13H2,1H3,(H2,21,24,26)
• InChIKey: DTCPDZLCYJJWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• IUPAC Traditional name: 3-[3-(5-cyclopropylpyrazol-1-yl)propyl]-1-(2-methylquinolin-5-yl)urea
• Synonyms: N-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-N'-(2-methylquinolin-5-yl)urea

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): 2.2147326
• LogD (pH = 7.4): 2.3017476
• Log P: 2.3029828
• Molar Refractivity: 113.2081 cm^3
• Polarizability: 39.527554 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.838425
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 2
• Log P: 2.72
• LOG S: -4.07
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3