1-(6-cyanopyridin-3-yl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea

• ChemBase ID: 461744
• Molecular Formular: C15H16N6O
• Molecular Mass: 296.32714
• Monoisotopic Mass: 296.13855916
• SMILES: C(=O)(N(Cc1n[nH]c(c1)C1CC1)C)Nc1cnc(C#N)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(=O)N(Cc1n[nH]c(c1)C1CC1)C
• InChI: InChI=1S/C15H16N6O/c1-21(9-13-6-14(20-19-13)10-2-3-10)15(22)18-12-5-4-11(7-16)17-8-12/h4-6,8,10H,2-3,9H2,1H3,(H,18,22)(H,19,20)
• InChIKey: JWHMNSJGIMOXCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-cyanopyridin-3-yl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea
• IUPAC Traditional name: 1-(6-cyanopyridin-3-yl)-3-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-3-methylurea
• Synonyms: N'-(6-cyanopyridin-3-yl)-N-[(5-cyclopropyl-1H-pyrazol-3-yl)methyl]-N-methylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.002871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0823737
• LogD (pH = 7.4): 1.0824847
• Log P: 1.0824965
• Molar Refractivity: 82.7047 cm^3
• Polarizability: 30.269545 Å^3
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.2
• LOG S: -2.65
• Polar Surface Area: 97.7 Å^2
• Rotatable Bonds: 4