3-{5-[2-(azepan-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide

• ChemBase ID: 560706
• Molecular Formular: C21H33N5O2
• Molecular Mass: 387.51902
• Monoisotopic Mass: 387.26342532
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C(=O)CN1CCCCCC1)C2
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C21H33N5O2/c27-20(22-17-6-7-17)9-8-18-14-19-15-25(12-5-13-26(19)23-18)21(28)16-24-10-3-1-2-4-11-24/h14,17H,1-13,15-16H2,(H,22,27)
• InChIKey: VAWSGNSWXAHHQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{5-[2-(azepan-1-yl)acetyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• IUPAC Traditional name: 3-{5-[2-(azepan-1-yl)acetyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-cyclopropylpropanamide
• Synonyms: 3-[5-(1-azepanylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-cyclopropylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.25634
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1860015
• LogD (pH = 7.4): -0.41268
• Log P: 0.40279707
• Molar Refractivity: 120.1361 cm^3
• Polarizability: 42.04668 Å^3
• Polar Surface Area: 70.47 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: 0.74
• LOG S: -2.66
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 6