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

• ChemBase ID: 794825
• Molecular Formular: C18H23N5O2S
• Molecular Mass: 373.47252
• Monoisotopic Mass: 373.157246
• SMILES: c12n(nc(c1)CNC(=O)c1sc(nc1)C)CCCN(C(=O)C1CCC1)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cnc(s1)C)C1CCC1
• InChI: InChI=1S/C18H23N5O2S/c1-12-19-10-16(26-12)17(24)20-9-14-8-15-11-22(6-3-7-23(15)21-14)18(25)13-4-2-5-13/h8,10,13H,2-7,9,11H2,1H3,(H,20,24)
• InChIKey: DWEMQCLVNOEVTB-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)-2-methyl-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclobutanecarbonyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-2-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-{[5-(cyclobutylcarbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-2-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.948321
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.39660016
• LogD (pH = 7.4): 0.396753
• Log P: 0.39675608
• Molar Refractivity: 110.0481 cm^3
• Polarizability: 37.35542 Å^3
• Polar Surface Area: 80.12 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: 0.19
• LOG S: -3.4
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4