[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(3-methylphenyl)methyl]dimethylamine

• ChemBase ID: 504417
• Molecular Formular: C15H20N4
• Molecular Mass: 256.3461
• Monoisotopic Mass: 256.16879666
• SMILES: c1(nc(n[nH]1)C1CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(c1cccc(c1)C)c1[nH]nc(n1)C1CC1)C
• InChI: InChI=1S/C15H20N4/c1-10-5-4-6-12(9-10)13(19(2)3)15-16-14(17-18-15)11-7-8-11/h4-6,9,11,13H,7-8H2,1-3H3,(H,16,17,18)
• InChIKey: IDVRHTWRZLVRIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-cyclopropyl-1H-1,2,4-triazol-5-yl)(3-methylphenyl)methyl]dimethylamine
• IUPAC Traditional name: [(5-cyclopropyl-2H-1,2,4-triazol-3-yl)(3-methylphenyl)methyl]dimethylamine
• Synonyms: 1-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)-N,N-dimethyl-1-(3-methylphenyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.5478263
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4755101
• LogD (pH = 7.4): 3.0931385
• Log P: 3.1699052
• Molar Refractivity: 78.2119 cm^3
• Polarizability: 29.377768 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.06
• LOG S: -1.82
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 4