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

• ChemBase ID: 673423
• Molecular Formular: C20H23N7
• Molecular Mass: 361.44352
• Monoisotopic Mass: 361.20149377
• SMILES: c1(n(c(nn1)C1CN(Cc2c(C#N)cccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: N#Cc1ccccc1CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C20H23N7/c1-25-19(15-27-11-5-9-22-27)23-24-20(25)18-8-4-10-26(14-18)13-17-7-3-2-6-16(17)12-21/h2-3,5-7,9,11,18H,4,8,10,13-15H2,1H3
• InChIKey: CBTVIFAYPDRSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• IUPAC Traditional name: 2-({3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}methyl)benzonitrile
• Synonyms: 2-({3-[4-methyl-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): -0.54133856
• LogD (pH = 7.4): 1.178196
• Log P: 1.6896671
• Molar Refractivity: 117.3159 cm^3
• Polarizability: 39.376865 Å^3
• Polar Surface Area: 75.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.3
• LOG S: -2.2
• Polar Surface Area: 75.56 Å^2
• Rotatable Bonds: 5