N-(1-{7-[2-(3-fluorophenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide

• ChemBase ID: 407725
• Molecular Formular: C24H27FN6O2
• Molecular Mass: 450.5085832
• Monoisotopic Mass: 450.21795235
• SMILES: c1(n2c(nn1)CCN(C(=O)Cc1cc(F)ccc1)CC2)C(NC(=O)c1ncccc1)C(C)C
• Canonical SMILES: Fc1cccc(c1)CC(=O)N1CCn2c(CC1)nnc2C(C(C)C)NC(=O)c1ccccn1
• InChI: InChI=1S/C24H27FN6O2/c1-16(2)22(27-24(33)19-8-3-4-10-26-19)23-29-28-20-9-11-30(12-13-31(20)23)21(32)15-17-6-5-7-18(25)14-17/h3-8,10,14,16,22H,9,11-13,15H2,1-2H3,(H,27,33)
• InChIKey: CZPCBPROZVENHT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{7-[2-(3-fluorophenyl)acetyl]-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• IUPAC Traditional name: N-(1-{7-[2-(3-fluorophenyl)acetyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)pyridine-2-carboxamide
• Synonyms: N-(1-{7-[(3-fluorophenyl)acetyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}-2-methylpropyl)-2-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.169139
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8983127
• LogD (pH = 7.4): 1.8983732
• Log P: 1.8983806
• Molar Refractivity: 122.8106 cm^3
• Polarizability: 45.98423 Å^3
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.75
• LOG S: -5.53
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 5