1-(4-fluoro-2-methylphenyl)-N-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-ylmethyl}piperidin-4-amine

• ChemBase ID: 690019
• Molecular Formular: C20H28FN5
• Molecular Mass: 357.4682232
• Monoisotopic Mass: 357.23287414
• SMILES: n12nc(cc1CNCCC2)CNC1CCN(c2c(cc(cc2)F)C)CC1
• Canonical SMILES: Fc1ccc(c(c1)C)N1CCC(CC1)NCc1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H28FN5/c1-15-11-16(21)3-4-20(15)25-9-5-17(6-10-25)23-13-18-12-19-14-22-7-2-8-26(19)24-18/h3-4,11-12,17,22-23H,2,5-10,13-14H2,1H3
• InChIKey: IWWAMRLLZOFXIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.5714664
• LogD (pH = 7.4): -0.23205717
• Log P: 1.981761
• Molar Refractivity: 114.9163 cm^3
• Polarizability: 39.210407 Å^3
• Polar Surface Area: 45.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.58
• LOG S: -2.15
• Polar Surface Area: 45.12 Å^2
• Rotatable Bonds: 4