1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase ID: 562449
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc2c(cc1)CCC2)C
• Canonical SMILES: CN(C(=O)Nc1ccc2c(c1)CCC2)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H24N4O/c1-12-17(13(2)21-20-12)9-10-22(3)18(23)19-16-8-7-14-5-4-6-15(14)11-16/h7-8,11H,4-6,9-10H2,1-3H3,(H,19,23)(H,20,21)
• InChIKey: BZSQOGOFRZIKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC Traditional name: 1-(2,3-dihydro-1H-inden-5-yl)-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• Synonyms: N'-(2,3-dihydro-1H-inden-5-yl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.754991
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9773054
• LogD (pH = 7.4): 2.980655
• Log P: 2.980698
• Molar Refractivity: 95.0685 cm^3
• Polarizability: 34.588753 Å^3
• Polar Surface Area: 61.02 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: 3.31
• LOG S: -4.3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 4