1-({5-[(2S)-azetidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethoxypiperidine

• ChemBase ID: 611779
• Molecular Formular: C19H31N5O2
• Molecular Mass: 361.48174
• Monoisotopic Mass: 361.24777526
• SMILES: c12n(nc(c1)CN1CCC(CC1)OCC)CCCN(C(=O)[C@H]1NCC1)C2
• Canonical SMILES: CCOC1CCN(CC1)Cc1nn2c(c1)CN(CCC2)C(=O)[C@@H]1CCN1
• InChI: InChI=1S/C19H31N5O2/c1-2-26-17-5-10-22(11-6-17)13-15-12-16-14-23(8-3-9-24(16)21-15)19(25)18-4-7-20-18/h12,17-18,20H,2-11,13-14H2,1H3/t18-/m0/s1
• InChIKey: OAHLOCJJCZUQDO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({5-[(2S)-azetidine-2-carbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethoxypiperidine
• IUPAC Traditional name: 1-({5-[(2S)-azetidine-2-carbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}methyl)-4-ethoxypiperidine
• Synonyms: 5-[(2S)-2-azetidinylcarbonyl]-2-[(4-ethoxy-1-piperidinyl)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): -5.475391
• LogD (pH = 7.4): -2.613674
• Log P: -0.67246276
• Molar Refractivity: 112.5698 cm^3
• Polarizability: 39.369743 Å^3
• Polar Surface Area: 62.63 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: -0.58
• LOG S: -2.65
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5