1-{3-[(diethylamino)methyl]phenyl}-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea

• ChemBase ID: 794016
• Molecular Formular: C20H31N5O
• Molecular Mass: 357.49304
• Monoisotopic Mass: 357.25286064
• SMILES: c1(c([nH]nc1C)C)CCN(C(=O)Nc1cc(CN(CC)CC)ccc1)C
• Canonical SMILES: CCN(Cc1cccc(c1)NC(=O)N(CCc1c(C)n[nH]c1C)C)CC
• InChI: InChI=1S/C20H31N5O/c1-6-25(7-2)14-17-9-8-10-18(13-17)21-20(26)24(5)12-11-19-15(3)22-23-16(19)4/h8-10,13H,6-7,11-12,14H2,1-5H3,(H,21,26)(H,22,23)
• InChIKey: OIGIXMKRGJVGSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(diethylamino)methyl]phenyl}-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• IUPAC Traditional name: 1-{3-[(diethylamino)methyl]phenyl}-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-methylurea
• Synonyms: N'-{3-[(diethylamino)methyl]phenyl}-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.354834
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5780983
• LogD (pH = 7.4): 1.0169709
• Log P: 2.6280253
• Molar Refractivity: 110.2272 cm^3
• Polarizability: 40.68204 Å^3
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.38
• Polar Surface Area: 64.26 Å^2
• Rotatable Bonds: 8