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

• ChemBase ID: 647114
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: c1(n(c(nn1)C1CN(Cc2n(ccn2)CCC)CCC1)C)Cn1nccc1
• Canonical SMILES: CCCn1ccnc1CN1CCCC(C1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C19H28N8/c1-3-9-26-12-8-20-17(26)14-25-10-4-6-16(13-25)19-23-22-18(24(19)2)15-27-11-5-7-21-27/h5,7-8,11-12,16H,3-4,6,9-10,13-15H2,1-2H3
• InChIKey: ZCYWJOKMTWUJIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.82346594
• LogD (pH = 7.4): 0.63162
• Log P: 0.8912738
• Molar Refractivity: 118.0454 cm^3
• Polarizability: 39.813072 Å^3
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.4
• LOG S: -2.07
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 7