1-{[2,5-dimethyl-1-(4H-1,2,4-triazol-4-yl)-1H-pyrrol-3-yl]methyl}-4-(pyridin-4-ylmethyl)-1,4-diazepane

• ChemBase ID: 843970
• Molecular Formular: C20H27N7
• Molecular Mass: 365.47528
• Monoisotopic Mass: 365.2327939
• SMILES: n1(n2cnnc2)c(cc(c1C)CN1CCN(Cc2ccncc2)CCC1)C
• Canonical SMILES: Cc1cc(c(n1n1cnnc1)C)CN1CCCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C20H27N7/c1-17-12-20(18(2)27(17)26-15-22-23-16-26)14-25-9-3-8-24(10-11-25)13-19-4-6-21-7-5-19/h4-7,12,15-16H,3,8-11,13-14H2,1-2H3
• InChIKey: LRTGBJNLBPSVGI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.4792635
• LogD (pH = 7.4): -1.7687932
• Log P: -0.1955542
• Molar Refractivity: 113.4805 cm^3
• Polarizability: 40.977856 Å^3
• Polar Surface Area: 55.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.23
• LOG S: -0.61
• Polar Surface Area: 55.01 Å^2
• Rotatable Bonds: 5