[(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 361951
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: c1(ncnn1CC)CN(Cc1n[nH]c2c1CCCC2)C
• Canonical SMILES: CCn1ncnc1CN(Cc1n[nH]c2c1CCCC2)C
• InChI: InChI=1S/C14H22N6/c1-3-20-14(15-10-16-20)9-19(2)8-13-11-6-4-5-7-12(11)17-18-13/h10H,3-9H2,1-2H3,(H,17,18)
• InChIKey: RJLFLBARIPPKIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-1,2,4-triazol-5-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: [(2-ethyl-1,2,4-triazol-3-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-(1-ethyl-1H-1,2,4-triazol-5-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.422787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3186404
• LogD (pH = 7.4): 1.4111181
• Log P: 1.4124342
• Molar Refractivity: 92.0453 cm^3
• Polarizability: 29.789183 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -1.71
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5