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

• ChemBase ID: 356782
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 328.14701567
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C16H20N6S/c1-12-15(23-11-19-12)3-7-21-8-5-18-16(21)14-9-13-10-17-4-2-6-22(13)20-14/h5,8-9,11,17H,2-4,6-7,10H2,1H3
• InChIKey: GJUXXVIDYLKBPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8688512
• LogD (pH = 7.4): -0.22991945
• Log P: 1.2194539
• Molar Refractivity: 112.6264 cm^3
• Polarizability: 34.960434 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.35
• LOG S: -1.6
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 4