methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine

• ChemBase ID: 497210
• Molecular Formular: C18H24N6
• Molecular Mass: 324.42336
• Monoisotopic Mass: 324.2062448
• SMILES: c1(n(cnn1)C(C)C)CN(Cc1ccc(Cn2nccc2)cc1)C
• Canonical SMILES: CN(Cc1nncn1C(C)C)Cc1ccc(cc1)Cn1cccn1
• InChI: InChI=1S/C18H24N6/c1-15(2)24-14-19-21-18(24)13-22(3)11-16-5-7-17(8-6-16)12-23-10-4-9-20-23/h4-10,14-15H,11-13H2,1-3H3
• InChIKey: CWPWTLRXPNWKFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[4-(propan-2-yl)-4H-1,2,4-triazol-3-yl]methyl}){[4-(1H-pyrazol-1-ylmethyl)phenyl]methyl}amine
• IUPAC Traditional name: [(4-isopropyl-1,2,4-triazol-3-yl)methyl](methyl){[4-(pyrazol-1-ylmethyl)phenyl]methyl}amine
• Synonyms: 1-(4-isopropyl-4H-1,2,4-triazol-3-yl)-N-methyl-N-[4-(1H-pyrazol-1-ylmethyl)benzyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82612324
• LogD (pH = 7.4): 1.7407436
• Log P: 1.7827526
• Molar Refractivity: 109.2914 cm^3
• Polarizability: 36.509106 Å^3
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.9
• LOG S: -2.18
• Polar Surface Area: 51.77 Å^2
• Rotatable Bonds: 7