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

• ChemBase ID: 630249
• Molecular Formular: C17H24N4O2S
• Molecular Mass: 348.46306
• Monoisotopic Mass: 348.16199703
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1cscc1
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1cscc1
• InChI: InChI=1S/C17H24N4O2S/c22-8-5-18-17(23)3-2-15-10-16-12-20(6-1-7-21(16)19-15)11-14-4-9-24-13-14/h4,9-10,13,22H,1-3,5-8,11-12H2,(H,18,23)
• InChIKey: BJPBCJVQAFKQRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.188306
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6089318
• LogD (pH = 7.4): 0.009462703
• Log P: 0.338718
• Molar Refractivity: 106.4924 cm^3
• Polarizability: 36.360477 Å^3
• Polar Surface Area: 70.39 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: -0.5
• LOG S: -2.62
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7