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

• ChemBase ID: 681254
• Molecular Formular: C20H22N4OS
• Molecular Mass: 366.47988
• Monoisotopic Mass: 366.15143234
• SMILES: s1c(cc(c1c1ccccc1)C)C(=O)NCc1nn2c(c1)CNCCC2
• Canonical SMILES: O=C(c1cc(c(s1)c1ccccc1)C)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H22N4OS/c1-14-10-18(26-19(14)15-6-3-2-4-7-15)20(25)22-12-16-11-17-13-21-8-5-9-24(17)23-16/h2-4,6-7,10-11,21H,5,8-9,12-13H2,1H3,(H,22,25)
• InChIKey: NHQPQRRTQYILOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.457792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16717449
• LogD (pH = 7.4): 1.461325
• Log P: 2.7183862
• Molar Refractivity: 115.9002 cm^3
• Polarizability: 40.859417 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.64
• LOG S: -4.13
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 4