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

• ChemBase ID: 429145
• Molecular Formular: C17H22N6O2S
• Molecular Mass: 374.46058
• Monoisotopic Mass: 374.15249497
• SMILES: c12n(nc(c1)CNC(=O)c1c(nns1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1snnc1C)C1CCC1
• InChI: InChI=1S/C17H22N6O2S/c1-11-15(26-21-19-11)16(24)18-9-13-8-14-10-22(6-3-7-23(14)20-13)17(25)12-4-2-5-12/h8,12H,2-7,9-10H2,1H3,(H,18,24)
• InChIKey: NZBYDQDBLZUUKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.346844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.33497205
• LogD (pH = 7.4): 0.33457142
• Log P: 0.33500636
• Molar Refractivity: 109.2885 cm^3
• Polarizability: 36.54971 Å^3
• Polar Surface Area: 93.01 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: 0.34
• LOG S: -3.53
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4