2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-benzothiazole

• ChemBase ID: 404891
• Molecular Formular: C19H20N6S
• Molecular Mass: 364.4673
• Monoisotopic Mass: 364.14701567
• SMILES: c1(nn2c(c1)CNCC2)c1n(ccn1)CCCc1nc2c(s1)cccc2
• Canonical SMILES: N1CCn2c(C1)cc(n2)c1nccn1CCCc1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N6S/c1-2-5-17-15(4-1)22-18(26-17)6-3-9-24-10-8-21-19(24)16-12-14-13-20-7-11-25(14)23-16/h1-2,4-5,8,10,12,20H,3,6-7,9,11,13H2
• InChIKey: KHEVZBYGFQIGLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)propyl]-1,3-benzothiazole
• IUPAC Traditional name: 2-[3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)propyl]-1,3-benzothiazole
• Synonyms: 2-{1-[3-(1,3-benzothiazol-2-yl)propyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.30438253
• LogD (pH = 7.4): 2.1189828
• Log P: 2.6872969
• Molar Refractivity: 123.1637 cm^3
• Polarizability: 40.719337 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: 1.11
• LOG S: -1.8
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 5