3-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase ID: 842815
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: c1(c(n(nc1C)C)C)CN(C(=O)Nc1c2c(ccc1)CCCC2)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cccc2c1CCCC2)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-18(15(2)23(3)22-14)13-24(11-12-25)20(26)21-19-10-6-8-16-7-4-5-9-17(16)19/h6,8,10,25H,4-5,7,9,11-13H2,1-3H3,(H,21,26)
• InChIKey: FEZLCGTUPYEBRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[(trimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC Traditional name: 3-(2-hydroxyethyl)-1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3-[(trimethylpyrazol-4-yl)methyl]urea
• Synonyms: N-(2-hydroxyethyl)-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)-N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466529
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5681093
• LogD (pH = 7.4): 2.5701532
• Log P: 2.5701797
• Molar Refractivity: 116.4228 cm^3
• Polarizability: 38.81491 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.79
• LOG S: -4.18
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5