4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiomorpholine

• ChemBase ID: 348844
• Molecular Formular: C12H20N4S
• Molecular Mass: 252.379
• Monoisotopic Mass: 252.14086766
• SMILES: n1n2c(cc1CN1CCSCC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCSCC1
• InChI: InChI=1S/C12H20N4S/c1-2-13-9-12-8-11(14-16(12)3-1)10-15-4-6-17-7-5-15/h8,13H,1-7,9-10H2
• InChIKey: XUCKSNXCWJNXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiomorpholine
• IUPAC Traditional name: 4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}thiomorpholine
• Synonyms: 2-(4-thiomorpholinylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7000678
• LogD (pH = 7.4): -1.1487584
• Log P: 0.15191805
• Molar Refractivity: 84.3639 cm^3
• Polarizability: 28.2799 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.34
• LOG S: 0.26
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 2