3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

• ChemBase ID: 665257
• Molecular Formular: C18H23N5O2
• Molecular Mass: 341.40752
• Monoisotopic Mass: 341.185175
• SMILES: c1(c(n(nc1C)CCC)C)CNC(=O)Nc1cc2c(NC(=O)C2)cc1
• Canonical SMILES: CCCn1nc(c(c1C)CNC(=O)Nc1ccc2c(c1)CC(=O)N2)C
• InChI: InChI=1S/C18H23N5O2/c1-4-7-23-12(3)15(11(2)22-23)10-19-18(25)20-14-5-6-16-13(8-14)9-17(24)21-16/h5-6,8H,4,7,9-10H2,1-3H3,(H,21,24)(H2,19,20,25)
• InChIKey: WNZWHOMJCQXAAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-1-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea
• IUPAC Traditional name: 3-[(3,5-dimethyl-1-propylpyrazol-4-yl)methyl]-1-(2-oxo-1,3-dihydroindol-5-yl)urea
• Synonyms: N-[(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)methyl]-N'-(2-oxo-2,3-dihydro-1H-indol-5-yl)urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.01123
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.5605532
• LogD (pH = 7.4): 1.5624607
• Log P: 1.562486
• Molar Refractivity: 110.5511 cm^3
• Polarizability: 35.87497 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.35
• LOG S: -2.84
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 5