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

• ChemBase ID: 591657
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c12n(nc(c1)CCC(=O)NC1CCCC1)CCCN(C2)C(=O)CSC
• Canonical SMILES: CSCC(=O)N1CCCn2c(C1)cc(n2)CCC(=O)NC1CCCC1
• InChI: InChI=1S/C18H28N4O2S/c1-25-13-18(24)21-9-4-10-22-16(12-21)11-15(20-22)7-8-17(23)19-14-5-2-3-6-14/h11,14H,2-10,12-13H2,1H3,(H,19,23)
• InChIKey: OBHFGHVFDVHKBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.382876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.71902657
• LogD (pH = 7.4): 0.71907514
• Log P: 0.71907574
• Molar Refractivity: 111.6463 cm^3
• Polarizability: 38.794502 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.69
• LOG S: -2.45
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 6