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

• ChemBase ID: 830219
• Molecular Formular: C15H21N5OS
• Molecular Mass: 319.42514
• Monoisotopic Mass: 319.14668132
• SMILES: c1(nn2c(c1)CNCCC2)C(=O)NCc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1nn2c(c1)CNCCC2)C
• InChI: InChI=1S/C15H21N5OS/c1-3-12-14(22-10(2)18-12)9-17-15(21)13-7-11-8-16-5-4-6-20(11)19-13/h7,16H,3-6,8-9H2,1-2H3,(H,17,21)
• InChIKey: SBUCNWSKYMJDMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.881701
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9161514
• LogD (pH = 7.4): -0.18858585
• Log P: 0.6987334
• Molar Refractivity: 97.8506 cm^3
• Polarizability: 32.669323 Å^3
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.69
• LOG S: -2.12
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4