N-[3-({[3-(1H-imidazol-1-yl)butyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 782969
• Molecular Formular: C20H27N5O2
• Molecular Mass: 369.46068
• Monoisotopic Mass: 369.21647513
• SMILES: C(=O)(Nc1cc(NC(=O)NCCC(n2cncc2)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)NC(=O)C1CCCC1)NCCC(n1cncc1)C
• InChI: InChI=1S/C20H27N5O2/c1-15(25-12-11-21-14-25)9-10-22-20(27)24-18-8-4-7-17(13-18)23-19(26)16-5-2-3-6-16/h4,7-8,11-16H,2-3,5-6,9-10H2,1H3,(H,23,26)(H2,22,24,27)
• InChIKey: CPZBIXVEWMPCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-({[3-(1H-imidazol-1-yl)butyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[3-({[3-(imidazol-1-yl)butyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{3-[({[3-(1H-imidazol-1-yl)butyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.163743
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 1.8615116
• LogD (pH = 7.4): 2.3260453
• Log P: 2.3911922
• Molar Refractivity: 107.1833 cm^3
• Polarizability: 39.798946 Å^3
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.46
• LOG S: -4.0
• Polar Surface Area: 88.05 Å^2
• Rotatable Bonds: 7