2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide

• ChemBase ID: 859630
• Molecular Formular: C17H22N4O2S
• Molecular Mass: 346.44718
• Monoisotopic Mass: 346.14634696
• SMILES: n12nc(cc1CNCCC2)CNC(=O)CSc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)SCC(=O)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C17H22N4O2S/c1-23-15-4-2-5-16(9-15)24-12-17(22)19-10-13-8-14-11-18-6-3-7-21(14)20-13/h2,4-5,8-9,18H,3,6-7,10-12H2,1H3,(H,19,22)
• InChIKey: ZNKVWGGFJJKHLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• IUPAC Traditional name: 2-[(3-methoxyphenyl)sulfanyl]-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}acetamide
• Synonyms: 2-[(3-methoxyphenyl)thio]-N-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.589479
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.257804
• LogD (pH = 7.4): -0.6293099
• Log P: 0.62776434
• Molar Refractivity: 107.2469 cm^3
• Polarizability: 37.109146 Å^3
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.46
• LOG S: -2.12
• Polar Surface Area: 68.18 Å^2
• Rotatable Bonds: 6