3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide

• ChemBase ID: 591534
• Molecular Formular: C17H24N4OS
• Molecular Mass: 332.46366
• Monoisotopic Mass: 332.16708241
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NC(Cc1sccc1)C
• Canonical SMILES: CC(Cc1cccs1)NC(=O)CCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H24N4OS/c1-13(10-16-4-2-9-23-16)19-17(22)6-5-14-11-15-12-18-7-3-8-21(15)20-14/h2,4,9,11,13,18H,3,5-8,10,12H2,1H3,(H,19,22)
• InChIKey: CBXWPQMGNXMXOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• IUPAC Traditional name: 3-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-N-[1-(thiophen-2-yl)propan-2-yl]propanamide
• Synonyms: N-[1-methyl-2-(2-thienyl)ethyl]-3-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.4911995
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4123884
• LogD (pH = 7.4): 0.20903762
• Log P: 1.4834477
• Molar Refractivity: 103.9737 cm^3
• Polarizability: 35.722713 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.75
• LOG S: -2.27
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6