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

• ChemBase ID: 530509
• Molecular Formular: C23H28ClN5O2
• Molecular Mass: 441.95372
• Monoisotopic Mass: 441.19315284
• SMILES: c1(n2c(nn1)CCN(CC2)Cc1ccc(Cl)cc1)C(NC(=O)c1occc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCN(CC2)Cc1ccc(cc1)Cl)NC(=O)c1ccco1)C
• InChI: InChI=1S/C23H28ClN5O2/c1-16(2)14-19(25-23(30)20-4-3-13-31-20)22-27-26-21-9-10-28(11-12-29(21)22)15-17-5-7-18(24)8-6-17/h3-8,13,16,19H,9-12,14-15H2,1-2H3,(H,25,30)
• InChIKey: OIZGZMLFUMZUPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 6
• H Acceptors: 6
• H Donor: 1
• Log P: 2.93
• LOG S: -4.97
• Polar Surface Area: 76.19 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 13.983333
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9079152
• LogD (pH = 7.4): 2.6587164
• Log P: 3.281646
• Molar Refractivity: 122.6163 cm^3
• Polarizability: 46.09227 Å^3
• Polar Surface Area: 76.19 Å^2
• Rotatable Bonds: 7