1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(thian-4-yl)piperazine

• ChemBase ID: 532048
• Molecular Formular: C17H29N5S
• Molecular Mass: 335.51066
• Monoisotopic Mass: 335.21436695
• SMILES: n1n2c(cc1CN1CCN(C3CCSCC3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)C1CCSCC1
• InChI: InChI=1S/C17H29N5S/c1-4-18-13-17-12-15(19-22(17)5-1)14-20-6-8-21(9-7-20)16-2-10-23-11-3-16/h12,16,18H,1-11,13-14H2
• InChIKey: UIAWPWALLCKPGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(thian-4-yl)piperazine
• IUPAC Traditional name: 1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}-4-(thian-4-yl)piperazine
• Synonyms: 2-{[4-(tetrahydro-2H-thiopyran-4-yl)-1-piperazinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.4008594
• LogD (pH = 7.4): -2.0647378
• Log P: 0.4905391
• Molar Refractivity: 109.507 cm^3
• Polarizability: 38.288677 Å^3
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.51
• LOG S: -0.2
• Polar Surface Area: 36.33 Å^2
• Rotatable Bonds: 3