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

• ChemBase ID: 778075
• Molecular Formular: C17H22N6S
• Molecular Mass: 342.46178
• Monoisotopic Mass: 342.16266573
• SMILES: c1(nn2c(c1)CNCCC2)c1n(ccn1)CCCc1c(ncs1)C
• Canonical SMILES: Cc1ncsc1CCCn1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N6S/c1-13-16(24-12-20-13)4-2-7-22-9-6-19-17(22)15-10-14-11-18-5-3-8-23(14)21-15/h6,9-10,12,18H,2-5,7-8,11H2,1H3
• InChIKey: DIJSWFFGTUQSGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-thiazole
• IUPAC Traditional name: 4-methyl-5-[3-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)propyl]-1,3-thiazole
• Synonyms: 2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propyl]-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): -1.4250919
• LogD (pH = 7.4): 0.21463467
• Log P: 1.6640226
• Molar Refractivity: 117.271 cm^3
• Polarizability: 36.799534 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.09
• LOG S: -2.08
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5