N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide

• ChemBase ID: 690532
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1(c2c(CNC(=O)C3(N4CCCC4)CCCC3)cccn2)cncc1
• Canonical SMILES: O=C(C1(CCCC1)N1CCCC1)NCc1cccnc1n1cncc1
• InChI: InChI=1S/C19H25N5O/c25-18(19(7-1-2-8-19)24-11-3-4-12-24)22-14-16-6-5-9-21-17(16)23-13-10-20-15-23/h5-6,9-10,13,15H,1-4,7-8,11-12,14H2,(H,22,25)
• InChIKey: YIVWHGJLCWIDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(1H-imidazol-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• IUPAC Traditional name: N-{[2-(imidazol-1-yl)pyridin-3-yl]methyl}-1-(pyrrolidin-1-yl)cyclopentane-1-carboxamide
• Synonyms: N-{[2-(1H-imidazol-1-yl)-3-pyridinyl]methyl}-1-(1-pyrrolidinyl)cyclopentanecarboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 1.62
• LOG S: -2.91
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 1

JChem

• Molar Refractivity: 107.5032 cm^3
• Polarizability: 37.377373 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.13642
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6894686
• LogD (pH = 7.4): 0.341204
• Log P: 1.9379554