(2S)-1-({3-[(1-cyclopentyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide

• ChemBase ID: 563442
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: c1(n(ncc1)C1CCCC1)NC(=O)c1cc(CN2[C@H](C(=O)N)CCC2)ccc1
• Canonical SMILES: NC(=O)[C@@H]1CCCN1Cc1cccc(c1)C(=O)Nc1ccnn1C1CCCC1
• InChI: InChI=1S/C21H27N5O2/c22-20(27)18-9-4-12-25(18)14-15-5-3-6-16(13-15)21(28)24-19-10-11-23-26(19)17-7-1-2-8-17/h3,5-6,10-11,13,17-18H,1-2,4,7-9,12,14H2,(H2,22,27)(H,24,28)/t18-/m0/s1
• InChIKey: AKVJUTONYDPBBK-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-({3-[(1-cyclopentyl-1H-pyrazol-5-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-1-({3-[(2-cyclopentylpyrazol-3-yl)carbamoyl]phenyl}methyl)pyrrolidine-2-carboxamide
• Synonyms: (2S)-1-(3-{[(1-cyclopentyl-1H-pyrazol-5-yl)amino]carbonyl}benzyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.953279
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.79912484
• LogD (pH = 7.4): 2.058903
• Log P: 2.1671748
• Molar Refractivity: 119.8972 cm^3
• Polarizability: 41.200645 Å^3
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.95
• LOG S: -3.64
• Polar Surface Area: 93.25 Å^2
• Rotatable Bonds: 6