1-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-3-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}urea

• ChemBase ID: 628962
• Molecular Formular: C18H23N9O
• Molecular Mass: 381.43492
• Monoisotopic Mass: 381.2025564
• SMILES: c1(nc([nH]n1)CNC(=O)Nc1n(ncc1)CC1CCCCC1)c1nccnc1
• Canonical SMILES: O=C(Nc1ccnn1CC1CCCCC1)NCc1[nH]nc(n1)c1cnccn1
• InChI: InChI=1S/C18H23N9O/c28-18(21-11-15-23-17(26-25-15)14-10-19-8-9-20-14)24-16-6-7-22-27(16)12-13-4-2-1-3-5-13/h6-10,13H,1-5,11-12H2,(H2,21,24,28)(H,23,25,26)
• InChIKey: JBGGECUFQZOEKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-3-{[3-(pyrazin-2-yl)-1H-1,2,4-triazol-5-yl]methyl}urea
• IUPAC Traditional name: 1-[2-(cyclohexylmethyl)pyrazol-3-yl]-3-{[5-(pyrazin-2-yl)-2H-1,2,4-triazol-3-yl]methyl}urea
• Synonyms: N-[1-(cyclohexylmethyl)-1H-pyrazol-5-yl]-N'-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.245781
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.4309781
• LogD (pH = 7.4): 1.3756329
• Log P: 1.431802
• Molar Refractivity: 125.9225 cm^3
• Polarizability: 39.29171 Å^3
• Polar Surface Area: 126.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: 2.29
• LOG S: -3.94
• Polar Surface Area: 126.3 Å^2
• Rotatable Bonds: 6