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

• ChemBase ID: 565471
• Molecular Formular: C19H26N4
• Molecular Mass: 310.43654
• Monoisotopic Mass: 310.21574685
• SMILES: n1n2c(cc1CN1CC(Cc3ccccc3)CC1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)CN1CCC(C1)Cc1ccccc1
• InChI: InChI=1S/C19H26N4/c1-2-5-16(6-3-1)11-17-7-10-22(14-17)15-18-12-19-13-20-8-4-9-23(19)21-18/h1-3,5-6,12,17,20H,4,7-11,13-15H2
• InChIKey: BTOYRODTUBUQBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.2664714
• LogD (pH = 7.4): 0.12537178
• Log P: 2.139902
• Molar Refractivity: 105.7124 cm^3
• Polarizability: 36.60249 Å^3
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.7
• LOG S: -1.91
• Polar Surface Area: 33.09 Å^2
• Rotatable Bonds: 4