3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1,1-bis(furan-2-ylmethyl)urea

• ChemBase ID: 611019
• Molecular Formular: C19H24N4O3
• Molecular Mass: 356.41886
• Monoisotopic Mass: 356.18484065
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)N(Cc1occc1)Cc1occc1
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)N(Cc1ccco1)Cc1ccco1)C
• InChI: InChI=1S/C19H24N4O3/c1-4-9-23-15(3)18(14(2)21-23)20-19(24)22(12-16-7-5-10-25-16)13-17-8-6-11-26-17/h5-8,10-11H,4,9,12-13H2,1-3H3,(H,20,24)
• InChIKey: DEWOVOCKBGGRGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1,1-bis(furan-2-ylmethyl)urea
• IUPAC Traditional name: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1,1-bis(furan-2-ylmethyl)urea
• Synonyms: N'-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N,N-bis(2-furylmethyl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.257071
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5316398
• LogD (pH = 7.4): 2.5322583
• Log P: 2.5323243
• Molar Refractivity: 111.3153 cm^3
• Polarizability: 36.909138 Å^3
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -4.46
• Polar Surface Area: 76.44 Å^2
• Rotatable Bonds: 7