5-phenyl-4-(1H-1,2,3-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one

• ChemBase ID: 793339
• Molecular Formular: C18H15N5O2
• Molecular Mass: 333.344
• Monoisotopic Mass: 333.12257475
• SMILES: N1(C(=O)c2[nH]nnc2)C(c2c(NC(=O)C1)cccc2)c1ccccc1
• Canonical SMILES: O=C1Nc2ccccc2C(N(C1)C(=O)c1cnn[nH]1)c1ccccc1
• InChI: InChI=1S/C18H15N5O2/c24-16-11-23(18(25)15-10-19-22-21-15)17(12-6-2-1-3-7-12)13-8-4-5-9-14(13)20-16/h1-10,17H,11H2,(H,20,24)(H,19,21,22)
• InChIKey: AMBVBMZEMRPJGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-4-(1H-1,2,3-triazole-5-carbonyl)-2,3,4,5-tetrahydro-1H-1,4-benzodiazepin-2-one
• IUPAC Traditional name: 5-phenyl-4-(3H-1,2,3-triazole-4-carbonyl)-3,5-dihydro-1H-1,4-benzodiazepin-2-one
• Synonyms: 5-phenyl-4-(1H-1,2,3-triazol-5-ylcarbonyl)-1,3,4,5-tetrahydro-2H-1,4-benzodiazepin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.109088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4693903
• LogD (pH = 7.4): 0.4193011
• Log P: 1.5623002
• Molar Refractivity: 94.051 cm^3
• Polarizability: 34.292164 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.33
• LOG S: -3.22
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 2