3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

• ChemBase ID: 429282
• Molecular Formular: C18H26N6O
• Molecular Mass: 342.43864
• Monoisotopic Mass: 342.21680948
• SMILES: c1(n(ncc1C)C(C1CC1)C)NC(=O)NCCNc1c(cncc1)C
• Canonical SMILES: O=C(Nc1c(C)cnn1C(C1CC1)C)NCCNc1ccncc1C
• InChI: InChI=1S/C18H26N6O/c1-12-10-19-7-6-16(12)20-8-9-21-18(25)23-17-13(2)11-22-24(17)14(3)15-4-5-15/h6-7,10-11,14-15H,4-5,8-9H2,1-3H3,(H,19,20)(H2,21,23,25)
• InChIKey: OUJGBPZLSNPCEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• IUPAC Traditional name: 3-[2-(1-cyclopropylethyl)-4-methylpyrazol-3-yl]-1-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea
• Synonyms: N-[1-(1-cyclopropylethyl)-4-methyl-1H-pyrazol-5-yl]-N'-{2-[(3-methylpyridin-4-yl)amino]ethyl}urea

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): 0.91442394
• LogD (pH = 7.4): 0.96685356
• Log P: 1.8990594
• Molar Refractivity: 111.2202 cm^3
• Polarizability: 36.764374 Å^3
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.872481
• H Acceptors: 4

供应商提供(Chembridge)

• H Donor: 3
• Log P: 2.76
• LOG S: -4.05
• Polar Surface Area: 83.87 Å^2
• Rotatable Bonds: 7
• H Acceptors: 3