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

• ChemBase ID: 490212
• Molecular Formular: C18H32N4
• Molecular Mass: 304.47348
• Monoisotopic Mass: 304.26269704
• SMILES: c12n(nc(c1)CNC1CCCCCC1)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC1CCCCCC1
• InChI: InChI=1S/C18H32N4/c1-2-10-21-11-7-12-22-18(15-21)13-17(20-22)14-19-16-8-5-3-4-6-9-16/h13,16,19H,2-12,14-15H2,1H3
• InChIKey: IAZFQPLOSFISPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9468935
• LogD (pH = 7.4): 0.34353137
• Log P: 2.9139287
• Molar Refractivity: 103.8916 cm^3
• Polarizability: 36.284443 Å^3
• Polar Surface Area: 33.09 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: 3.12
• LOG S: -3.08
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 5