1-(1-cyclopentyl-1H-pyrazol-5-yl)-3-[3-(1-methyl-1H-1,3-benzodiazol-2-yl)propyl]urea

• ChemBase ID: 694706
• Molecular Formular: C20H26N6O
• Molecular Mass: 366.46004
• Monoisotopic Mass: 366.21680948
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)NCCCc1nc2c(n1C)cccc2
• Canonical SMILES: O=C(Nc1ccnn1C1CCCC1)NCCCc1nc2c(n1C)cccc2
• InChI: InChI=1S/C20H26N6O/c1-25-17-10-5-4-9-16(17)23-18(25)11-6-13-21-20(27)24-19-12-14-22-26(19)15-7-2-3-8-15/h4-5,9-10,12,14-15H,2-3,6-8,11,13H2,1H3,(H2,21,24,27)
• InChIKey: XUUNLWSMQJOOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.621922
• LogD (pH = 7.4): 2.8032484
• Log P: 2.8061874
• Molar Refractivity: 116.2655 cm^3
• Polarizability: 40.904243 Å^3
• Polar Surface Area: 76.77 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: 3.52
• LOG S: -4.88
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6