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

• ChemBase ID: 347815
• Molecular Formular: C18H27N5O2S
• Molecular Mass: 377.50428
• Monoisotopic Mass: 377.18854613
• SMILES: c1(c(nc(s1)OC)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: COc1nc(c(s1)C(=O)NCc1nn2c(c1)CN(CCC2)CC(C)C)C
• InChI: InChI=1S/C18H27N5O2S/c1-12(2)10-22-6-5-7-23-15(11-22)8-14(21-23)9-19-17(24)16-13(3)20-18(25-4)26-16/h8,12H,5-7,9-11H2,1-4H3,(H,19,24)
• InChIKey: WYUDCTPVCWRGIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-4-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: 2-methoxy-4-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-1,3-thiazole-5-carboxamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-2-methoxy-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.171746
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.1401339
• LogD (pH = 7.4): 0.6132651
• Log P: 1.7246842
• Molar Refractivity: 113.6082 cm^3
• Polarizability: 38.97745 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.72
• LOG S: -3.42
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6