1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-2-one

• ChemBase ID: 518707
• Molecular Formular: C20H25N5O3
• Molecular Mass: 383.4442
• Monoisotopic Mass: 383.19573969
• SMILES: n1n2c(cc1CN1CC(=O)N(Cc3cc4c(OCO4)cc3)CC1)CNCCC2
• Canonical SMILES: O=C1CN(CCN1Cc1ccc2c(c1)OCO2)Cc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H25N5O3/c26-20-13-23(12-16-9-17-10-21-4-1-5-25(17)22-16)6-7-24(20)11-15-2-3-18-19(8-15)28-14-27-18/h2-3,8-9,21H,1,4-7,10-14H2
• InChIKey: HTRWQJLMDPGGED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-2-one
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-4-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperazin-2-one
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-4-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.8533194
• LogD (pH = 7.4): -1.1726866
• Log P: 0.08533375
• Molar Refractivity: 115.1145 cm^3
• Polarizability: 40.343018 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.07
• LOG S: -3.25
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 4