2-(dimethylamino)-8-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one

• ChemBase ID: 707924
• Molecular Formular: C19H21N5OS
• Molecular Mass: 367.46794
• Monoisotopic Mass: 367.14668132
• SMILES: c1(sc2c(n1)CNC(=O)CC2c1cc(Cn2nccc2)ccc1)N(C)C
• Canonical SMILES: O=C1NCc2c(C(C1)c1cccc(c1)Cn1cccn1)sc(n2)N(C)C
• InChI: InChI=1S/C19H21N5OS/c1-23(2)19-22-16-11-20-17(25)10-15(18(16)26-19)14-6-3-5-13(9-14)12-24-8-4-7-21-24/h3-9,15H,10-12H2,1-2H3,(H,20,25)
• InChIKey: PJDHRWIUFLUBTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethylamino)-8-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4H,5H,6H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• IUPAC Traditional name: 2-(dimethylamino)-8-[3-(pyrazol-1-ylmethyl)phenyl]-4H,5H,7H,8H-[1,3]thiazolo[4,5-c]azepin-6-one
• Synonyms: 2-(dimethylamino)-8-[3-(1H-pyrazol-1-ylmethyl)phenyl]-4,5,7,8-tetrahydro-6H-[1,3]thiazolo[4,5-c]azepin-6-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705223
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4613483
• LogD (pH = 7.4): 2.4616735
• Log P: 2.4616778
• Molar Refractivity: 113.8489 cm^3
• Polarizability: 38.52694 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.35
• LOG S: -3.03
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 4