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

• ChemBase ID: 443056
• Molecular Formular: C18H19N5O2S
• Molecular Mass: 369.44076
• Monoisotopic Mass: 369.12594587
• SMILES: c12n(nc(c1)CNC(=O)c1cc3ncsc3cc1)CCCN(C2)C(=O)C
• Canonical SMILES: CC(=O)N1CCCn2c(C1)cc(n2)CNC(=O)c1ccc2c(c1)ncs2
• InChI: InChI=1S/C18H19N5O2S/c1-12(24)22-5-2-6-23-15(10-22)8-14(21-23)9-19-18(25)13-3-4-17-16(7-13)20-11-26-17/h3-4,7-8,11H,2,5-6,9-10H2,1H3,(H,19,25)
• InChIKey: RTMGODQICOCDCI-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)-1,3-benzothiazole-5-carboxamide
• IUPAC Traditional name: N-({5-acetyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-1,3-benzothiazole-5-carboxamide
• Synonyms: N-[(5-acetyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1,3-benzothiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417847
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39826828
• LogD (pH = 7.4): 0.3983195
• Log P: 0.39832023
• Molar Refractivity: 109.6854 cm^3
• Polarizability: 38.243458 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: 0.17
• LOG S: -3.35
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 3