2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine

• ChemBase ID: 469848
• Molecular Formular: C20H30N6O
• Molecular Mass: 370.4918
• Monoisotopic Mass: 370.24810961
• SMILES: c12n(nc(c1)CN1Cc3n(cnc3)CCC1)CCCN(C2)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN1CCCn2c(C1)cc(n2)CN1CCCn2c(C1)cnc2
• InChI: InChI=1S/C20H30N6O/c1-4-24(14-20-10-21-16-25(20)6-1)12-18-9-19-13-23(5-2-7-26(19)22-18)11-17-3-8-27-15-17/h9-10,16-17H,1-8,11-15H2
• InChIKey: CJRKXDVIEUIWHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5H,6H,7H,8H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-(oxolan-3-ylmethyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• IUPAC Traditional name: 2-{5H,6H,7H,9H-imidazo[1,5-a][1,4]diazepin-8-ylmethyl}-5-(oxolan-3-ylmethyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine
• Synonyms: 2-(6,7-dihydro-5H-imidazo[1,5-a][1,4]diazepin-8(9H)-ylmethyl)-5-(tetrahydro-3-furanylmethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.6042576
• LogD (pH = 7.4): -1.2433965
• Log P: -0.16930279
• Molar Refractivity: 118.1302 cm^3
• Polarizability: 40.71733 Å^3
• Polar Surface Area: 51.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.92
• LOG S: -1.42
• Polar Surface Area: 51.35 Å^2
• Rotatable Bonds: 4