1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]urea

• ChemBase ID: 381494
• Molecular Formular: C16H20ClN5O
• Molecular Mass: 333.8159
• Monoisotopic Mass: 333.13563797
• SMILES: c1(n(ncc1)CCCNC(=O)Nc1c(nc(cc1)Cl)C)C1CC1
• Canonical SMILES: O=C(Nc1ccc(nc1C)Cl)NCCCn1nccc1C1CC1
• InChI: InChI=1S/C16H20ClN5O/c1-11-13(5-6-15(17)20-11)21-16(23)18-8-2-10-22-14(7-9-19-22)12-3-4-12/h5-7,9,12H,2-4,8,10H2,1H3,(H2,18,21,23)
• InChIKey: UBTHSZUVMUKXJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]urea
• IUPAC Traditional name: 1-(6-chloro-2-methylpyridin-3-yl)-3-[3-(5-cyclopropylpyrazol-1-yl)propyl]urea
• Synonyms: N-(6-chloro-2-methylpyridin-3-yl)-N'-[3-(5-cyclopropyl-1H-pyrazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.425213
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7515721
• LogD (pH = 7.4): 1.7518699
• Log P: 1.7518777
• Molar Refractivity: 102.996 cm^3
• Polarizability: 33.97688 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.17
• LOG S: -4.34
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6