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

• ChemBase ID: 821470
• Molecular Formular: C20H28N4O2
• Molecular Mass: 356.46192
• Monoisotopic Mass: 356.22122616
• SMILES: n1n2c(cc1CN1CC(c3c(ccc(c3)OC)OC)CC1)CNCCC2
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1nn2c(c1)CNCCC2)OC
• InChI: InChI=1S/C20H28N4O2/c1-25-18-4-5-20(26-2)19(11-18)15-6-9-23(13-15)14-16-10-17-12-21-7-3-8-24(17)22-16/h4-5,10-11,15,21H,3,6-9,12-14H2,1-2H3
• InChIKey: SXTAYMOICORYBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}pyrrolidine
• Synonyms: 2-{[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5393167
• LogD (pH = 7.4): -0.25906274
• Log P: 1.379991
• Molar Refractivity: 114.0378 cm^3
• Polarizability: 39.76941 Å^3
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.91
• LOG S: -1.57
• Polar Surface Area: 51.55 Å^2
• Rotatable Bonds: 5