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

• ChemBase ID: 533441
• Molecular Formular: C20H29N7O
• Molecular Mass: 383.49056
• Monoisotopic Mass: 383.24335858
• SMILES: c1(c2n(C3CCN(C(=O)N4CCCC4)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: O=C(N1CCCC1)N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCCC2
• InChI: InChI=1S/C20H29N7O/c28-20(24-8-1-2-9-24)25-11-4-16(5-12-25)26-13-7-22-19(26)18-14-17-15-21-6-3-10-27(17)23-18/h7,13-14,16,21H,1-6,8-12,15H2
• InChIKey: RHOFYGWWPRCIML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 1
• Log P: -0.32
• LOG S: -3.03
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 2
• H Acceptors: 4

JChem

• LogD (pH = 5.5): -3.0251362
• LogD (pH = 7.4): -1.3922157
• Log P: 0.05702177
• Molar Refractivity: 129.2978 cm^3
• Polarizability: 41.6149 Å^3
• Polar Surface Area: 71.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 1