N-({7-[(3-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide

• ChemBase ID: 532796
• Molecular Formular: C21H24ClN5O2
• Molecular Mass: 413.90056
• Monoisotopic Mass: 413.16185271
• SMILES: c1(c(oc(c1)C)C)C(=O)NCc1n2c(nn1)CCN(Cc1cc(Cl)ccc1)CC2
• Canonical SMILES: Clc1cccc(c1)CN1CCn2c(CC1)nnc2CNC(=O)c1cc(oc1C)C
• InChI: InChI=1S/C21H24ClN5O2/c1-14-10-18(15(2)29-14)21(28)23-12-20-25-24-19-6-7-26(8-9-27(19)20)13-16-4-3-5-17(22)11-16/h3-5,10-11H,6-9,12-13H2,1-2H3,(H,23,28)
• InChIKey: MCKWUEIYWYFIFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(3-chlorophenyl)methyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• IUPAC Traditional name: N-({7-[(3-chlorophenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)-2,5-dimethylfuran-3-carboxamide
• Synonyms: N-{[7-(3-chlorobenzyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}-2,5-dimethyl-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.447083
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48655397
• LogD (pH = 7.4): 1.2722971
• Log P: 1.9378932
• Molar Refractivity: 114.8707 cm^3
• Polarizability: 42.271626 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.83
• LOG S: -5.19
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 5