7-chloro-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-9H-fluoren-9-one

• ChemBase ID: 730647
• Molecular Formular: C21H17ClN4O2
• Molecular Mass: 392.83828
• Monoisotopic Mass: 392.10400348
• SMILES: c12C(=O)c3c(c2cccc1C(=O)N1CCc2n(c(nn2)C)CC1)ccc(c3)Cl
• Canonical SMILES: Clc1ccc2c(c1)C(=O)c1c2cccc1C(=O)N1CCn2c(CC1)nnc2C
• InChI: InChI=1S/C21H17ClN4O2/c1-12-23-24-18-7-8-25(9-10-26(12)18)21(28)16-4-2-3-15-14-6-5-13(22)11-17(14)20(27)19(15)16/h2-6,11H,7-10H2,1H3
• InChIKey: MGQHYIQQSQGEIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-1-{3-methyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-9H-fluoren-9-one
• IUPAC Traditional name: 7-chloro-1-{3-methyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}fluoren-9-one
• Synonyms: 7-chloro-1-[(3-methyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-9H-fluoren-9-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.138887
• LogD (pH = 7.4): 2.1395535
• Log P: 2.139562
• Molar Refractivity: 108.5667 cm^3
• Polarizability: 41.233517 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.54
• LOG S: -4.92
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 1