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

• ChemBase ID: 355851
• Molecular Formular: C15H26N4O2
• Molecular Mass: 294.39254
• Monoisotopic Mass: 294.20557609
• SMILES: c12n(nc(c1)CNC(=O)CCOC)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)CCOC
• InChI: InChI=1S/C15H26N4O2/c1-3-6-18-7-4-8-19-14(12-18)10-13(17-19)11-16-15(20)5-9-21-2/h10H,3-9,11-12H2,1-2H3,(H,16,20)
• InChIKey: QHGUBAFUXMKBQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-N-({5-propyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• IUPAC Traditional name: 3-methoxy-N-({5-propyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)propanamide
• Synonyms: 3-methoxy-N-[(5-propyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.370273
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.8128686
• LogD (pH = 7.4): -1.0753024
• Log P: 0.119247034
• Molar Refractivity: 94.0984 cm^3
• Polarizability: 31.856422 Å^3
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.27
• LOG S: -2.43
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 7