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

• ChemBase ID: 416705
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: n12nc(cc1CNCCC2)CCC(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)CCc1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C17H25N5OS/c1-3-15-16(24-12(2)20-15)11-19-17(23)6-5-13-9-14-10-18-7-4-8-22(14)21-13/h9,18H,3-8,10-11H2,1-2H3,(H,19,23)
• InChIKey: CDIYYWOGVAMQFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.217814
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.2856696
• LogD (pH = 7.4): -0.66289425
• Log P: 0.61153305
• Molar Refractivity: 106.4512 cm^3
• Polarizability: 36.538216 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.22
• LOG S: -3.23
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 6