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

• ChemBase ID: 857084
• Molecular Formular: C20H31N5O2
• Molecular Mass: 373.49244
• Monoisotopic Mass: 373.24777526
• SMILES: c12n(nc(c1)CCC(=O)NC1CC1)CCCN(C2)C1CCN(C(=O)C)CC1
• Canonical SMILES: O=C(NC1CC1)CCc1nn2c(c1)CN(CCC2)C1CCN(CC1)C(=O)C
• InChI: InChI=1S/C20H31N5O2/c1-15(26)23-11-7-18(8-12-23)24-9-2-10-25-19(14-24)13-17(22-25)5-6-20(27)21-16-3-4-16/h13,16,18H,2-12,14H2,1H3,(H,21,27)
• InChIKey: LBCLEOXZSYSTII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.355178
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.3303416
• LogD (pH = 7.4): -1.5576514
• Log P: -0.7568301
• Molar Refractivity: 115.4152 cm^3
• Polarizability: 40.13028 Å^3
• Polar Surface Area: 70.47 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: -0.65
• LOG S: -2.68
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5