2-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}pyridine

• ChemBase ID: 495181
• Molecular Formular: C18H18N4O2
• Molecular Mass: 322.36112
• Monoisotopic Mass: 322.14297584
• SMILES: N1(C(=O)c2oc(cc2)Cn2nccc2)C(c2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1ccccn1)c1ccc(o1)Cn1cccn1
• InChI: InChI=1S/C18H18N4O2/c23-18(17-8-7-14(24-17)13-21-11-4-10-20-21)22-12-3-6-16(22)15-5-1-2-9-19-15/h1-2,4-5,7-11,16H,3,6,12-13H2
• InChIKey: VJEOXZLXXIWZRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[5-(1H-pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}pyridine
• IUPAC Traditional name: 2-{1-[5-(pyrazol-1-ylmethyl)furan-2-carbonyl]pyrrolidin-2-yl}pyridine
• Synonyms: 2-{1-[5-(1H-pyrazol-1-ylmethyl)-2-furoyl]-2-pyrrolidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.5954659
• LogD (pH = 7.4): 1.6096613
• Log P: 1.6098455
• Molar Refractivity: 99.934 cm^3
• Polarizability: 33.541977 Å^3
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.48
• LOG S: -0.66
• Polar Surface Area: 64.16 Å^2
• Rotatable Bonds: 4