1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one

• ChemBase ID: 847350
• Molecular Formular: C14H20N4O3
• Molecular Mass: 292.3336
• Monoisotopic Mass: 292.15354052
• SMILES: c1(nn2c(c1)CN(C(=O)C)CCC2)C(=O)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)c1nn2c(c1)CN(CCC2)C(=O)C
• InChI: InChI=1S/C14H20N4O3/c1-10(19)16-4-2-5-18-11(8-16)7-13(15-18)14(21)17-6-3-12(20)9-17/h7,12,20H,2-6,8-9H2,1H3
• InChIKey: MEJBEDIGRBLOOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethan-1-one
• IUPAC Traditional name: 1-[2-(3-hydroxypyrrolidine-1-carbonyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
• Synonyms: 1-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]pyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8268
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6802255
• LogD (pH = 7.4): -1.6802245
• Log P: -1.6802245
• Molar Refractivity: 87.9079 cm^3
• Polarizability: 28.853165 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -3.46
• LOG S: 0.31
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 1