N-[4-methyl-3-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase ID: 528091
• Molecular Formular: C19H26N6O2
• Molecular Mass: 370.44874
• Monoisotopic Mass: 370.2117241
• SMILES: C(=O)(Nc1cc(NC(=O)C2CCCC2)ccc1C)NC(Cn1ncnc1)C
• Canonical SMILES: CC(Cn1ncnc1)NC(=O)Nc1cc(ccc1C)NC(=O)C1CCCC1
• InChI: InChI=1S/C19H26N6O2/c1-13-7-8-16(23-18(26)15-5-3-4-6-15)9-17(13)24-19(27)22-14(2)10-25-12-20-11-21-25/h7-9,11-12,14-15H,3-6,10H2,1-2H3,(H,23,26)(H2,22,24,27)
• InChIKey: CSKGRTQJOKLLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-methyl-3-({[1-(1H-1,2,4-triazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC Traditional name: N-[4-methyl-3-({[1-(1,2,4-triazol-1-yl)propan-2-yl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• Synonyms: N-{4-methyl-3-[({[1-methyl-2-(1H-1,2,4-triazol-1-yl)ethyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.339923
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.4805503
• LogD (pH = 7.4): 2.480785
• Log P: 2.4807882
• Molar Refractivity: 117.5851 cm^3
• Polarizability: 38.852924 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.06
• LOG S: -3.66
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 6