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

• ChemBase ID: 661636
• Molecular Formular: C15H20N6O2S
• Molecular Mass: 348.4233
• Monoisotopic Mass: 348.13684491
• SMILES: c12n(nc(c1)CNC(=O)c1ncsc1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC(=O)c1cscn1)N(C)C
• InChI: InChI=1S/C15H20N6O2S/c1-19(2)15(23)20-4-3-5-21-12(8-20)6-11(18-21)7-16-14(22)13-9-24-10-17-13/h6,9-10H,3-5,7-8H2,1-2H3,(H,16,22)
• InChIKey: VWJIDDNHWZIZJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(dimethylcarbamoyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: N-{[5-(dimethylcarbamoyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-4-carboxamide
• Synonyms: N,N-dimethyl-2-{[(1,3-thiazol-4-ylcarbonyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Polarizability: 33.814392 Å^3
• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 14.239081
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.5834848
• LogD (pH = 7.4): -0.58345646
• Log P: -0.58345604
• Molar Refractivity: 101.9212 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 83.36 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 1
• Log P: 0.0
• LOG S: -3.05