4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}oxane-4-carbonitrile

• ChemBase ID: 578367
• Molecular Formular: C19H25N7O2
• Molecular Mass: 383.4475
• Monoisotopic Mass: 383.20697308
• SMILES: c1(n(c(nn1)C1CCN(C(=O)C2(C#N)CCOCC2)CC1)C)Cn1nccc1
• Canonical SMILES: N#CC1(CCOCC1)C(=O)N1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H25N7O2/c1-24-16(13-26-8-2-7-21-26)22-23-17(24)15-3-9-25(10-4-15)18(27)19(14-20)5-11-28-12-6-19/h2,7-8,15H,3-6,9-13H2,1H3
• InChIKey: AUBWSAUTOVSFNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}oxane-4-carbonitrile
• IUPAC Traditional name: 4-{4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}oxane-4-carbonitrile
• Synonyms: 4-({4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)tetrahydro-2H-pyran-4-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.5935437
• LogD (pH = 7.4): -0.59325737
• Log P: -0.59325373
• Molar Refractivity: 115.3551 cm^3
• Polarizability: 38.64644 Å^3
• Polar Surface Area: 101.86 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -0.55
• LOG S: -3.1
• Polar Surface Area: 101.86 Å^2
• Rotatable Bonds: 4