3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

• ChemBase ID: 578962
• Molecular Formular: C19H25N5O2
• Molecular Mass: 355.4341
• Monoisotopic Mass: 355.20082507
• SMILES: n1n(c(cc1C)C)CCCNC(=O)Nc1cc(N2C(=O)CCC2)ccc1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCCC1=O)NCCCn1nc(cc1C)C
• InChI: InChI=1S/C19H25N5O2/c1-14-12-15(2)24(22-14)11-5-9-20-19(26)21-16-6-3-7-17(13-16)23-10-4-8-18(23)25/h3,6-7,12-13H,4-5,8-11H2,1-2H3,(H2,20,21,26)
• InChIKey: DNUOIKNBODEUIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• IUPAC Traditional name: 3-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-[3-(2-oxopyrrolidin-1-yl)phenyl]urea
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N'-[3-(2-oxopyrrolidin-1-yl)phenyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.285706
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0472791
• LogD (pH = 7.4): 1.050299
• Log P: 1.0503383
• Molar Refractivity: 112.9676 cm^3
• Polarizability: 37.79753 Å^3
• Polar Surface Area: 79.26 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: 2.02
• LOG S: -3.52
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6