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

• ChemBase ID: 682195
• Molecular Formular: C16H23N5OS
• Molecular Mass: 333.45172
• Monoisotopic Mass: 333.16233138
• SMILES: c1(nn2c(c1)CN(CCC2)C)C(=O)N(CCc1c(ncs1)C)C
• Canonical SMILES: CN1CCCn2c(C1)cc(n2)C(=O)N(CCc1scnc1C)C
• InChI: InChI=1S/C16H23N5OS/c1-12-15(23-11-17-12)5-8-20(3)16(22)14-9-13-10-19(2)6-4-7-21(13)18-14/h9,11H,4-8,10H2,1-3H3
• InChIKey: LUZSZMJWOJNKLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC Traditional name: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• Synonyms: N,5-dimethyl-N-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): -0.7588557
• LogD (pH = 7.4): 0.6190469
• Log P: 0.770518
• Molar Refractivity: 103.8398 cm^3
• Polarizability: 34.582302 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: -0.07
• LOG S: -2.89
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 4