dimethyl({[4-methyl-5-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine

• ChemBase ID: 460072
• Molecular Formular: C22H31N7
• Molecular Mass: 393.52844
• Monoisotopic Mass: 393.26409403
• SMILES: n1(c(nnc1C1CCN(Cc2cn(nc2)c2cc(ccc2)C)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)Cc1cnn(c1)c1cccc(c1)C)C
• InChI: InChI=1S/C22H31N7/c1-17-6-5-7-20(12-17)29-15-18(13-23-29)14-28-10-8-19(9-11-28)22-25-24-21(27(22)4)16-26(2)3/h5-7,12-13,15,19H,8-11,14,16H2,1-4H3
• InChIKey: KFDMYZXYIBDUOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl({[4-methyl-5-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl})amine
• IUPAC Traditional name: dimethyl({[4-methyl-5-(1-{[1-(3-methylphenyl)pyrazol-4-yl]methyl}piperidin-4-yl)-1,2,4-triazol-3-yl]methyl})amine
• Synonyms: N,N-dimethyl-1-[4-methyl-5-(1-{[1-(3-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)-4H-1,2,4-triazol-3-yl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.5300579
• LogD (pH = 7.4): 1.26206
• Log P: 2.065967
• Molar Refractivity: 120.1779 cm^3
• Polarizability: 45.28531 Å^3
• Polar Surface Area: 55.01 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: 2.01
• LOG S: -2.78
• Polar Surface Area: 55.01 Å^2
• Rotatable Bonds: 6