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

• ChemBase ID: 424623
• Molecular Formular: C18H18N6OS
• Molecular Mass: 366.44012
• Monoisotopic Mass: 366.12628023
• SMILES: c1(nc2c(s1)cccc2)NC(=O)CCN1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)CCC(=O)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C18H18N6OS/c19-11-13-10-14-12-23(7-3-8-24(14)22-13)9-6-17(25)21-18-20-15-4-1-2-5-16(15)26-18/h1-2,4-5,10H,3,6-9,12H2,(H,20,21,25)
• InChIKey: GDXGQXSJQAROLL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.721125
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.050049115
• LogD (pH = 7.4): 1.7894727
• Log P: 2.366659
• Molar Refractivity: 111.2329 cm^3
• Polarizability: 38.68253 Å^3
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.15
• LOG S: -3.98
• Polar Surface Area: 86.84 Å^2
• Rotatable Bonds: 4