1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-indazol-5-yl)urea

• ChemBase ID: 455587
• Molecular Formular: C17H25N5O2
• Molecular Mass: 331.4127
• Monoisotopic Mass: 331.20082507
• SMILES: n1[nH]c2c(cc(NC(=O)NCCCN3C(CO)CCCC3)cc2)c1
• Canonical SMILES: OCC1CCCCN1CCCNC(=O)Nc1ccc2c(c1)cn[nH]2
• InChI: InChI=1S/C17H25N5O2/c23-12-15-4-1-2-8-22(15)9-3-7-18-17(24)20-14-5-6-16-13(10-14)11-19-21-16/h5-6,10-11,15,23H,1-4,7-9,12H2,(H,19,21)(H2,18,20,24)
• InChIKey: KAKVVZZNASVULZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-indazol-5-yl)urea
• IUPAC Traditional name: 1-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-3-(1H-indazol-5-yl)urea
• Synonyms: N-{3-[2-(hydroxymethyl)piperidin-1-yl]propyl}-N'-1H-indazol-5-ylurea

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.128139
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -2.4813077
• LogD (pH = 7.4): -0.89083457
• Log P: 0.72278404
• Molar Refractivity: 95.4985 cm^3
• Polarizability: 36.800358 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: 2.03
• LOG S: -3.35
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 6