3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea

• ChemBase ID: 590642
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c(nn(c1C)C)OC)NC(=O)NCCCN1c2c(CCC1)cccc2
• Canonical SMILES: COc1nn(c(c1NC(=O)NCCCN1CCCc2c1cccc2)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14-17(18(26-3)22-23(14)2)21-19(25)20-11-7-13-24-12-6-9-15-8-4-5-10-16(15)24/h4-5,8,10H,6-7,9,11-13H2,1-3H3,(H2,20,21,25)
• InChIKey: BIDRGCVCNGHUIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)-1-[3-(1,2,3,4-tetrahydroquinolin-1-yl)propyl]urea
• IUPAC Traditional name: 1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3-methoxy-1,5-dimethylpyrazol-4-yl)urea
• Synonyms: N-[3-(3,4-dihydroquinolin-1(2H)-yl)propyl]-N'-(3-methoxy-1,5-dimethyl-1H-pyrazol-4-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.413543
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3281848
• LogD (pH = 7.4): 2.6138787
• Log P: 2.619476
• Molar Refractivity: 116.6178 cm^3
• Polarizability: 38.34185 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.97
• LOG S: -4.34
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6