2-methyl-4-phenyl-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-1,3-thiazole-5-carboxamide

• ChemBase ID: 758827
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(c(nc(s1)C)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: Cc1sc(c(n1)c1ccccc1)C(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C19H21N5OS/c1-13-22-17(14-6-3-2-4-7-14)18(26-13)19(25)21-11-15-10-16-12-20-8-5-9-24(16)23-15/h2-4,6-7,10,20H,5,8-9,11-12H2,1H3,(H,21,25)
• InChIKey: OYMGGABVJGRXIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.063807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2900501
• LogD (pH = 7.4): 0.33846337
• Log P: 1.5955245
• Molar Refractivity: 113.2462 cm^3
• Polarizability: 39.981556 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: 0.77
• LOG S: -2.54
• Polar Surface Area: 71.84 Å^2
• Rotatable Bonds: 4