3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]-1-(5,6,7,8-tetrahydronaphthalen-1-yl)urea

• ChemBase ID: 703748
• Molecular Formular: C18H24N4O
• Molecular Mass: 312.40936
• Monoisotopic Mass: 312.19501141
• SMILES: c1(n(ncc1)C)C(NC(=O)Nc1c2c(ccc1)CCCC2)CC
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cccc2c1CCCC2
• InChI: InChI=1S/C18H24N4O/c1-3-15(17-11-12-19-22(17)2)20-18(23)21-16-10-6-8-13-7-4-5-9-14(13)16/h6,8,10-12,15H,3-5,7,9H2,1-2H3,(H2,20,21,23)
• InChIKey: UONQFARMVQLRCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.618955
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.5646703
• LogD (pH = 7.4): 3.5647712
• Log P: 3.5647726
• Molar Refractivity: 104.3129 cm^3
• Polarizability: 34.666695 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: 3.4
• LOG S: -4.38
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4