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

• ChemBase ID: 784542
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1c3c(nc(c1)C)cccc3)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)c1cc(C)nc2c1cccc2
• InChI: InChI=1S/C22H27N5O/c1-3-9-26-10-6-11-27-18(15-26)13-17(25-27)14-23-22(28)20-12-16(2)24-21-8-5-4-7-19(20)21/h4-5,7-8,12-13H,3,6,9-11,14-15H2,1-2H3,(H,23,28)
• InChIKey: YOVORBHWUFNUFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.88465
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.7367586
• LogD (pH = 7.4): 1.0049559
• Log P: 2.1995552
• Molar Refractivity: 122.1289 cm^3
• Polarizability: 43.40251 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.48
• LOG S: -4.07
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5