1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]piperidine

• ChemBase ID: 769388
• Molecular Formular: C20H28N6O
• Molecular Mass: 368.47592
• Monoisotopic Mass: 368.23245955
• SMILES: c1(nn2c(c1)CNCCC2)c1n(CC2CN(C(=O)C3CC3)CCC2)ccn1
• Canonical SMILES: O=C(N1CCCC(C1)Cn1ccnc1c1nn2c(c1)CNCCC2)C1CC1
• InChI: InChI=1S/C20H28N6O/c27-20(16-4-5-16)25-8-1-3-15(14-25)13-24-10-7-22-19(24)18-11-17-12-21-6-2-9-26(17)23-18/h7,10-11,15-16,21H,1-6,8-9,12-14H2
• InChIKey: FDZOOICYZCLFMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}-1H-imidazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 1-cyclopropanecarbonyl-3-[(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)methyl]piperidine
• Synonyms: 2-(1-{[1-(cyclopropylcarbonyl)-3-piperidinyl]methyl}-1H-imidazol-2-yl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2675722
• LogD (pH = 7.4): -0.6299852
• Log P: 0.8193714
• Molar Refractivity: 125.4051 cm^3
• Polarizability: 40.474655 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.62
• LOG S: -2.67
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 4