1-[(2-chlorophenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase ID: 359821
• Molecular Formular: C19H23ClN6
• Molecular Mass: 370.87912
• Monoisotopic Mass: 370.16727245
• SMILES: c1(n(c(nn1)C1CN(Cc2c(Cl)cccc2)CCC1)C)Cn1nccc1
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1ccccc1Cl)Cn1cccn1
• InChI: InChI=1S/C19H23ClN6/c1-24-18(14-26-11-5-9-21-26)22-23-19(24)16-7-4-10-25(13-16)12-15-6-2-3-8-17(15)20/h2-3,5-6,8-9,11,16H,4,7,10,12-14H2,1H3
• InChIKey: QFPSPNBTGKBBQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chlorophenyl)methyl]-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC Traditional name: 1-[(2-chlorophenyl)methyl]-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• Synonyms: 1-(2-chlorobenzyl)-3-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.18710324
• LogD (pH = 7.4): 1.5873197
• Log P: 2.4376156
• Molar Refractivity: 116.3991 cm^3
• Polarizability: 39.418953 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -3.0
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 5