2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine

• ChemBase ID: 370663
• Molecular Formular: C18H22N6
• Molecular Mass: 322.40748
• Monoisotopic Mass: 322.19059473
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1C(c2ncccc2)CCC1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C18H22N6/c1-14-10-16(15(2)24(14)23-12-20-21-13-23)11-22-9-5-7-18(22)17-6-3-4-8-19-17/h3-4,6,8,10,12-13,18H,5,7,9,11H2,1-2H3
• InChIKey: SSEKMXQEGUJBNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine
• IUPAC Traditional name: 2-(1-{[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine
• Synonyms: 2-(1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}pyrrolidin-2-yl)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5993845
• LogD (pH = 7.4): 0.10993917
• Log P: 0.5965921
• Molar Refractivity: 99.3291 cm^3
• Polarizability: 35.767105 Å^3
• Polar Surface Area: 51.77 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: 1.7
• LOG S: -0.69
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 4