3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]urea

• ChemBase ID: 669084
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NC(CCn1ncnc1)c1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NC(c1ccccc1)CCn1ncnc1
• InChI: InChI=1S/C20H25N7O/c28-20(25-19-10-12-22-27(19)17-8-4-5-9-17)24-18(16-6-2-1-3-7-16)11-13-26-15-21-14-23-26/h1-3,6-7,10,12,14-15,17-18H,4-5,8-9,11,13H2,(H2,24,25,28)
• InChIKey: ZCCJNPVKIFLWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-cyclopentyl-1H-pyrazol-5-yl)-1-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]urea
• IUPAC Traditional name: 3-(2-cyclopentylpyrazol-3-yl)-1-[1-phenyl-3-(1,2,4-triazol-1-yl)propyl]urea
• Synonyms: N-(1-cyclopentyl-1H-pyrazol-5-yl)-N'-[1-phenyl-3-(1H-1,2,4-triazol-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.280771
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.3598936
• LogD (pH = 7.4): 2.3601964
• Log P: 2.360201
• Molar Refractivity: 130.379 cm^3
• Polarizability: 40.357677 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.45
• LOG S: -4.06
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7