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

• ChemBase ID: 443148
• Molecular Formular: C16H23N7
• Molecular Mass: 313.40072
• Monoisotopic Mass: 313.20149377
• SMILES: n1n2c(cc1CN1CCN(c3nccnc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCN(CC1)c1cnccn1
• InChI: InChI=1S/C16H23N7/c1-2-17-11-15-10-14(20-23(15)5-1)13-21-6-8-22(9-7-21)16-12-18-3-4-19-16/h3-4,10,12,17H,1-2,5-9,11,13H2
• InChIKey: UDFLRDZTRMHDPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -3.723776
• LogD (pH = 7.4): -1.5820243
• Log P: -0.31188825
• Molar Refractivity: 101.5521 cm^3
• Polarizability: 34.162 Å^3
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.71
• LOG S: -1.18
• Polar Surface Area: 62.11 Å^2
• Rotatable Bonds: 3