4-phenyl-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-4-carbonitrile

• ChemBase ID: 782752
• Molecular Formular: C23H29N5O
• Molecular Mass: 391.50926
• Monoisotopic Mass: 391.23721057
• SMILES: c1(nn2c(c1)CN(C(C)C)CCC2)C(=O)N1CCC(C#N)(CC1)c1ccccc1
• Canonical SMILES: N#CC1(CCN(CC1)C(=O)c1nn2c(c1)CN(CCC2)C(C)C)c1ccccc1
• InChI: InChI=1S/C23H29N5O/c1-18(2)27-11-6-12-28-20(16-27)15-21(25-28)22(29)26-13-9-23(17-24,10-14-26)19-7-4-3-5-8-19/h3-5,7-8,15,18H,6,9-14,16H2,1-2H3
• InChIKey: WLUIWRVIXDBRQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-phenyl-1-[5-(propan-2-yl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl]piperidine-4-carbonitrile
• IUPAC Traditional name: 1-{5-isopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonyl}-4-phenylpiperidine-4-carbonitrile
• Synonyms: 1-[(5-isopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)carbonyl]-4-phenylpiperidine-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.39814135
• LogD (pH = 7.4): 2.0515454
• Log P: 2.429042
• Molar Refractivity: 125.9024 cm^3
• Polarizability: 43.336903 Å^3
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.31
• LOG S: -3.44
• Polar Surface Area: 65.16 Å^2
• Rotatable Bonds: 3