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

• ChemBase ID: 457675
• Molecular Formular: C19H25ClN4O
• Molecular Mass: 360.881
• Monoisotopic Mass: 360.17168912
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)Cl)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C19H25ClN4O/c1-3-7-23-8-4-9-24-17(13-23)11-16(22-24)12-21-19(25)18-6-5-15(20)10-14(18)2/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: ZOQKHHVIMYMMMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.09588326
• LogD (pH = 7.4): 1.8334503
• Log P: 3.0279963
• Molar Refractivity: 113.4621 cm^3
• Polarizability: 38.643227 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.8753395
• H Acceptors: 3

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.15
• LOG S: -4.52
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3