N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 486202
• Molecular Formular: C19H23N5O2
• Molecular Mass: 353.41822
• Monoisotopic Mass: 353.185175
• SMILES: c1(C(=O)N[C@H]2C[C@@H](C(=O)N3CCCC3)CC2)c(n2ncnc2)cccc1
• Canonical SMILES: O=C(N1CCCC1)[C@H]1CC[C@H](C1)NC(=O)c1ccccc1n1cncn1
• InChI: InChI=1S/C19H23N5O2/c25-18(16-5-1-2-6-17(16)24-13-20-12-21-24)22-15-8-7-14(11-15)19(26)23-9-3-4-10-23/h1-2,5-6,12-15H,3-4,7-11H2,(H,22,25)/t14-,15+/m0/s1
• InChIKey: ORSCDXWBMDKCPK-LSDHHAIUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-[(1R,3S)-3-(pyrrolidine-1-carbonyl)cyclopentyl]-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-[(1R*,3S*)-3-(1-pyrrolidinylcarbonyl)cyclopentyl]-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.129547
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0704174
• LogD (pH = 7.4): 1.0705131
• Log P: 1.0705144
• Molar Refractivity: 99.3786 cm^3
• Polarizability: 37.53576 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.6
• LOG S: -2.29
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4