N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase ID: 792166
• Molecular Formular: C18H21N5OS2
• Molecular Mass: 387.52224
• Monoisotopic Mass: 387.11875232
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(Cc1nc(sc1)c1sccc1)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(Cc1csc(n1)c1cccs1)C
• InChI: InChI=1S/C18H21N5OS2/c1-21-6-4-7-23-14(11-21)9-15(20-23)18(24)22(2)10-13-12-26-17(19-13)16-5-3-8-25-16/h3,5,8-9,12H,4,6-7,10-11H2,1-2H3
• InChIKey: LSDQSOLJWIFWSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-{[2-(thiophen-2-yl)-1,3-thiazol-4-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N,5-dimethyl-N-{[2-(2-thienyl)-1,3-thiazol-4-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.5724875
• LogD (pH = 7.4): 1.9500074
• Log P: 2.1014373
• Molar Refractivity: 126.0681 cm^3
• Polarizability: 39.928947 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.57
• LOG S: -3.36
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4