N-phenyl-5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 388516
• Molecular Formular: C18H19N5OS
• Molecular Mass: 353.44136
• Monoisotopic Mass: 353.13103125
• SMILES: c1(nn2c(c1)CN(Cc1nccs1)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)Cc1nccs1)Nc1ccccc1
• InChI: InChI=1S/C18H19N5OS/c24-18(20-14-5-2-1-3-6-14)16-11-15-12-22(8-4-9-23(15)21-16)13-17-19-7-10-25-17/h1-3,5-7,10-11H,4,8-9,12-13H2,(H,20,24)
• InChIKey: OKXLHKJWDPKXAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-5-(1,3-thiazol-2-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N-phenyl-5-(1,3-thiazol-2-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N-phenyl-5-(1,3-thiazol-2-ylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.55534
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8180326
• LogD (pH = 7.4): 2.0804813
• Log P: 2.0851061
• Molar Refractivity: 110.5875 cm^3
• Polarizability: 37.058548 Å^3
• Polar Surface Area: 63.05 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: 1.47
• LOG S: -3.03
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4