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

• ChemBase ID: 706618
• Molecular Formular: C17H30N6O2
• Molecular Mass: 350.4591
• Monoisotopic Mass: 350.24302423
• SMILES: c12n(nc(c1)CNC(=O)C(NC(=O)N)C(C)C)CCCN(C2)CCC
• Canonical SMILES: CCCN1CCCn2c(C1)cc(n2)CNC(=O)C(C(C)C)NC(=O)N
• InChI: InChI=1S/C17H30N6O2/c1-4-6-22-7-5-8-23-14(11-22)9-13(21-23)10-19-16(24)15(12(2)3)20-17(18)25/h9,12,15H,4-8,10-11H2,1-3H3,(H,19,24)(H3,18,20,25)
• InChIKey: KJWNKTOKBIIGQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.651644
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.8583286
• LogD (pH = 7.4): -1.1207626
• Log P: 0.07378653
• Molar Refractivity: 107.9153 cm^3
• Polarizability: 37.208916 Å^3
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.83
• Polar Surface Area: 105.28 Å^2
• Rotatable Bonds: 7