1-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(propan-2-yl)urea

• ChemBase ID: 450233
• Molecular Formular: C21H30N4O
• Molecular Mass: 354.4891
• Monoisotopic Mass: 354.2419616
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)NC(C)C
• Canonical SMILES: CC(NC(=O)NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)C
• InChI: InChI=1S/C21H30N4O/c1-14(2)23-20(26)24-18-7-6-8-19-17(18)13-22-25(19)16-11-9-15(10-12-16)21(3,4)5/h9-14,18H,6-8H2,1-5H3,(H2,23,24,26)
• InChIKey: RTAYAYJQFJUHRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(propan-2-yl)urea
• IUPAC Traditional name: 1-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-isopropylurea
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-N'-isopropylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723383
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.965055
• LogD (pH = 7.4): 3.9651346
• Log P: 3.9651358
• Molar Refractivity: 105.9569 cm^3
• Polarizability: 40.96328 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 4.24
• LOG S: -5.41
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4