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

• ChemBase ID: 789899
• Molecular Formular: C19H25ClN4O2
• Molecular Mass: 376.8804
• Monoisotopic Mass: 376.16660374
• SMILES: c12n(nc(c1)CNC(=O)c1c(cc(cc1)Cl)OC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(cc1OC)Cl
• InChI: InChI=1S/C19H25ClN4O2/c1-3-7-23-8-4-9-24-16(13-23)11-15(22-24)12-21-19(25)17-6-5-14(20)10-18(17)26-2/h5-6,10-11H,3-4,7-9,12-13H2,1-2H3,(H,21,25)
• InChIKey: XOICDEXLEHKWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.728582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5752092
• LogD (pH = 7.4): 1.1623576
• Log P: 2.3569038
• Molar Refractivity: 114.8841 cm^3
• Polarizability: 39.416866 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.73
• LOG S: -4.28
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6