3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)urea

• ChemBase ID: 722462
• Molecular Formular: C19H24N4O2
• Molecular Mass: 340.41946
• Monoisotopic Mass: 340.18992603
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H24N4O2/c24-19(22-18-9-10-21-23(18)16-5-1-2-6-16)20-13-14-7-8-17-15(12-14)4-3-11-25-17/h7-10,12,16H,1-6,11,13H2,(H2,20,22,24)
• InChIKey: MRNZTDKEUZNODX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)urea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)urea
• Synonyms: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-(3,4-dihydro-2H-chromen-6-ylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.294659
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.0241363
• LogD (pH = 7.4): 3.0241973
• Log P: 3.0241988
• Molar Refractivity: 108.0507 cm^3
• Polarizability: 36.54395 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.64
• LOG S: -4.79
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 4