2-chloro-3-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide

• ChemBase ID: 746601
• Molecular Formular: C20H27ClN4O
• Molecular Mass: 374.90758
• Monoisotopic Mass: 374.18733918
• SMILES: c12n(nc(c1)CNC(=O)c1c(c(ccc1)C)Cl)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(c1Cl)C)C
• InChI: InChI=1S/C20H27ClN4O/c1-14(2)12-24-8-5-9-25-17(13-24)10-16(23-25)11-22-20(26)18-7-4-6-15(3)19(18)21/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3,(H,22,26)
• InChIKey: OPFCHOLFUKRAFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• IUPAC Traditional name: 2-chloro-3-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}benzamide
• Synonyms: 2-chloro-N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-3-methylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.509544
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5281509
• LogD (pH = 7.4): 2.2815502
• Log P: 3.3929691
• Molar Refractivity: 117.9337 cm^3
• Polarizability: 40.495274 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.9
• LOG S: -4.41
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5