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

• ChemBase ID: 828493
• Molecular Formular: C19H30N4O3
• Molecular Mass: 362.4665
• Monoisotopic Mass: 362.23179084
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C(=O)CC1CCCC1)C2
• Canonical SMILES: OCCNC(=O)CCc1cc2n(n1)CCCN(C2)C(=O)CC1CCCC1
• InChI: InChI=1S/C19H30N4O3/c24-11-8-20-18(25)7-6-16-13-17-14-22(9-3-10-23(17)21-16)19(26)12-15-4-1-2-5-15/h13,15,24H,1-12,14H2,(H,20,25)
• InChIKey: FZWBZXUWIAIKEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-cyclopentylacetyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• IUPAC Traditional name: 3-[5-(2-cyclopentylacetyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide
• Synonyms: 3-[5-(cyclopentylacetyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]-N-(2-hydroxyethyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.071674
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.08181742
• LogD (pH = 7.4): -0.08176834
• Log P: -0.08176771
• Molar Refractivity: 110.2215 cm^3
• Polarizability: 38.207436 Å^3
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.04
• LOG S: -3.12
• Polar Surface Area: 87.46 Å^2
• Rotatable Bonds: 7