3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

• ChemBase ID: 336397
• Molecular Formular: C20H29N5O2
• Molecular Mass: 371.47656
• Monoisotopic Mass: 371.23212519
• SMILES: C(=O)(Nc1c(CN2CCOCC2)cccc1)N(Cc1n[nH]c(c1)CCC)C
• Canonical SMILES: CCCc1[nH]nc(c1)CN(C(=O)Nc1ccccc1CN1CCOCC1)C
• InChI: InChI=1S/C20H29N5O2/c1-3-6-17-13-18(23-22-17)15-24(2)20(26)21-19-8-5-4-7-16(19)14-25-9-11-27-12-10-25/h4-5,7-8,13H,3,6,9-12,14-15H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: QVGLVHSYJVCZCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• IUPAC Traditional name: 3-methyl-1-[2-(morpholin-4-ylmethyl)phenyl]-3-[(5-propyl-1H-pyrazol-3-yl)methyl]urea
• Synonyms: N-methyl-N'-[2-(morpholin-4-ylmethyl)phenyl]-N-[(5-propyl-1H-pyrazol-3-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.928739
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5342159
• LogD (pH = 7.4): 2.2970245
• Log P: 2.3244405
• Molar Refractivity: 109.0608 cm^3
• Polarizability: 40.724983 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.31
• LOG S: -3.03
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 7