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

• ChemBase ID: 747475
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c12n(nc(c1)CNC(=O)c1c(ncs1)C)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1scnc1C
• InChI: InChI=1S/C15H19N5O2S/c1-10-14(23-9-17-10)15(22)16-7-12-6-13-8-19(11(2)21)4-3-5-20(13)18-12/h6,9H,3-5,7-8H2,1-2H3,(H,16,22)
• InChIKey: CPNGAYSHLZOSMK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.255408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.81934637
• LogD (pH = 7.4): -0.81930447
• Log P: -0.8193034
• Molar Refractivity: 98.1987 cm^3
• Polarizability: 32.57969 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.94
• LOG S: -2.14
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3