4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile

• ChemBase ID: 863547
• Molecular Formular: C21H25N7
• Molecular Mass: 375.4701
• Monoisotopic Mass: 375.21714384
• SMILES: c1(n(c(nn1)C1CCN(Cc2ccc(C#N)cc2)CC1)CC)Cn1nccc1
• Canonical SMILES: N#Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C21H25N7/c1-2-28-20(16-27-11-3-10-23-27)24-25-21(28)19-8-12-26(13-9-19)15-18-6-4-17(14-22)5-7-18/h3-7,10-11,19H,2,8-9,12-13,15-16H2,1H3
• InChIKey: JLQRWEMRCNSOHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 4-({4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• Synonyms: 4-({4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.82215524
• LogD (pH = 7.4): 0.9504128
• Log P: 1.8905677
• Molar Refractivity: 122.2185 cm^3
• Polarizability: 41.217773 Å^3
• Polar Surface Area: 75.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.73
• LOG S: -2.67
• Polar Surface Area: 75.56 Å^2
• Rotatable Bonds: 6