3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]-1-(1-oxo-2,3-dihydro-1H-inden-5-yl)urea

• ChemBase ID: 710439
• Molecular Formular: C19H22N4O2
• Molecular Mass: 338.40358
• Monoisotopic Mass: 338.17427596
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1cc2c(C(=O)CC2)cc1)C1CC1
• Canonical SMILES: O=C(Nc1ccc2c(c1)CCC2=O)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C19H22N4O2/c24-18-7-4-14-12-15(5-6-16(14)18)22-19(25)20-9-1-11-23-17(8-10-21-23)13-2-3-13/h5-6,8,10,12-13H,1-4,7,9,11H2,(H2,20,22,25)
• InChIKey: VXUBVHQENDCDMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.969516
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8769805
• LogD (pH = 7.4): 1.8772634
• Log P: 1.8772682
• Molar Refractivity: 108.363 cm^3
• Polarizability: 35.997005 Å^3
• Polar Surface Area: 76.02 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: 2.95
• LOG S: -4.19
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6