1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase ID: 473863
• Molecular Formular: C19H28N8
• Molecular Mass: 368.47922
• Monoisotopic Mass: 368.24369294
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(Cc2c(n(nc2)C)C)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)Cc1cnn(c1C)C)Cn1ccnc1C
• InChI: InChI=1S/C19H28N8/c1-14-17(10-21-25(14)4)12-26-8-5-6-16(11-26)19-23-22-18(24(19)3)13-27-9-7-20-15(27)2/h7,9-10,16H,5-6,8,11-13H2,1-4H3
• InChIKey: HHEUWDBVMUASCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -3.6482997
• LogD (pH = 7.4): -1.1220336
• Log P: 0.26140305
• Molar Refractivity: 119.0362 cm^3
• Polarizability: 39.657864 Å^3
• Polar Surface Area: 69.59 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: -0.03
• LOG S: -2.16
• Polar Surface Area: 69.59 Å^2
• Rotatable Bonds: 5