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

• ChemBase ID: 579826
• Molecular Formular: C17H25N5O2S
• Molecular Mass: 363.4777
• Monoisotopic Mass: 363.17289607
• SMILES: c12n(nc(c1)CCC(=O)NCCO)CCCN(C2)Cc1c(ncs1)C
• Canonical SMILES: OCCNC(=O)CCc1nn2c(c1)CN(CCC2)Cc1scnc1C
• InChI: InChI=1S/C17H25N5O2S/c1-13-16(25-12-19-13)11-21-6-2-7-22-15(10-21)9-14(20-22)3-4-17(24)18-5-8-23/h9,12,23H,2-8,10-11H2,1H3,(H,18,24)
• InChIKey: HMJVBNRSNYBUAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.145176
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.2662072
• LogD (pH = 7.4): -0.7502676
• Log P: -0.5191216
• Molar Refractivity: 108.9706 cm^3
• Polarizability: 37.26728 Å^3
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.5
• LOG S: -1.88
• Polar Surface Area: 83.28 Å^2
• Rotatable Bonds: 7