1-(6-chloropyridin-3-yl)-3-methyl-3-[3-(1H-pyrazol-1-yl)propyl]urea

• ChemBase ID: 712944
• Molecular Formular: C13H16ClN5O
• Molecular Mass: 293.75204
• Monoisotopic Mass: 293.10433784
• SMILES: C(=O)(Nc1cnc(Cl)cc1)N(CCCn1nccc1)C
• Canonical SMILES: O=C(N(CCCn1cccn1)C)Nc1ccc(nc1)Cl
• InChI: InChI=1S/C13H16ClN5O/c1-18(7-3-9-19-8-2-6-16-19)13(20)17-11-4-5-12(14)15-10-11/h2,4-6,8,10H,3,7,9H2,1H3,(H,17,20)
• InChIKey: PYRBTMGYERMCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloropyridin-3-yl)-3-methyl-3-[3-(1H-pyrazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(6-chloropyridin-3-yl)-3-methyl-3-[3-(pyrazol-1-yl)propyl]urea
• Synonyms: N'-(6-chloropyridin-3-yl)-N-methyl-N-[3-(1H-pyrazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.137882
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2207144
• LogD (pH = 7.4): 1.2208436
• Log P: 1.2208529
• Molar Refractivity: 90.9581 cm^3
• Polarizability: 29.346388 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.47
• LOG S: -2.6
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5