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

• ChemBase ID: 472240
• Molecular Formular: C20H26N6S
• Molecular Mass: 382.52564
• Monoisotopic Mass: 382.19396586
• SMILES: c1(c2n(C3CCN(Cc4sccc4)CC3)ccn2)nn2c(c1)CNCCC2
• Canonical SMILES: C1NCc2n(CC1)nc(c2)c1nccn1C1CCN(CC1)Cc1cccs1
• InChI: InChI=1S/C20H26N6S/c1-3-18(27-12-1)15-24-9-4-16(5-10-24)25-11-7-22-20(25)19-13-17-14-21-6-2-8-26(17)23-19/h1,3,7,11-13,16,21H,2,4-6,8-10,14-15H2
• InChIKey: AGCFTNKVWLRENE-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-(thiophen-2-ylmethyl)piperidine
• IUPAC Traditional name: 4-(2-{4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl}imidazol-1-yl)-1-(thiophen-2-ylmethyl)piperidine
• Synonyms: 2-{1-[1-(2-thienylmethyl)-4-piperidinyl]-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): -4.3103533
• LogD (pH = 7.4): -1.1295984
• Log P: 1.9478779
• Molar Refractivity: 130.518 cm^3
• Polarizability: 42.317135 Å^3
• Polar Surface Area: 50.91 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: 0.48
• LOG S: -1.39
• Polar Surface Area: 50.91 Å^2
• Rotatable Bonds: 4