dimethyl({5-[1-(4-methylphenyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine

• ChemBase ID: 544645
• Molecular Formular: C22H33N5
• Molecular Mass: 367.53092
• Monoisotopic Mass: 367.27359608
• SMILES: c12n(nc(c1)CN(C)C)CCCN(C2)C1CCN(c2ccc(cc2)C)CC1
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CCC2)C1CCN(CC1)c1ccc(cc1)C)C
• InChI: InChI=1S/C22H33N5/c1-18-5-7-20(8-6-18)25-13-9-21(10-14-25)26-11-4-12-27-22(17-26)15-19(23-27)16-24(2)3/h5-8,15,21H,4,9-14,16-17H2,1-3H3
• InChIKey: UXBQTBRQQNZBDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({5-[1-(4-methylphenyl)piperidin-4-yl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• IUPAC Traditional name: dimethyl({5-[1-(4-methylphenyl)piperidin-4-yl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)amine
• Synonyms: N,N-dimethyl-1-{5-[1-(4-methylphenyl)-4-piperidinyl]-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methanamine

CALCULATED PROPERTIES

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.5245477
• LogD (pH = 7.4): 1.4859493
• Log P: 2.605155
• Molar Refractivity: 125.2893 cm^3
• Polarizability: 43.263927 Å^3
• Polar Surface Area: 27.54 Å^2

供应商提供(Chembridge)

• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 2.38
• LOG S: -2.9
• Polar Surface Area: 27.54 Å^2