ethyl 4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxylate

• ChemBase ID: 668065
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(c2n(C3CCN(C(=O)OCC)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: CCOC(=O)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C18H26N6O2/c1-2-26-18(25)22-9-4-14(5-10-22)23-11-7-20-17(23)16-12-15-13-19-6-3-8-24(15)21-16/h7,11-12,14,19H,2-6,8-10,13H2,1H3
• InChIKey: KFGRWLQDWTUUDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxylate
• IUPAC Traditional name: ethyl 4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)piperidine-1-carboxylate
• Synonyms: ethyl 4-[2-(5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)-1H-imidazol-1-yl]-1-piperidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5686407
• LogD (pH = 7.4): -0.9357207
• Log P: 0.5135168
• Molar Refractivity: 119.6589 cm^3
• Polarizability: 38.22462 Å^3
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.59
• LOG S: -1.61
• Polar Surface Area: 77.21 Å^2
• Rotatable Bonds: 4