3-methyl-1-({1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-pyrazol-5-amine

• ChemBase ID: 585776
• Molecular Formular: C14H13F3N6
• Molecular Mass: 322.2884296
• Monoisotopic Mass: 322.11537911
• SMILES: c1(n(ncn1)c1ccc(C(F)(F)F)cc1)Cn1c(cc(n1)C)N
• Canonical SMILES: Cc1nn(c(c1)N)Cc1ncnn1c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C14H13F3N6/c1-9-6-12(18)22(21-9)7-13-19-8-20-23(13)11-4-2-10(3-5-11)14(15,16)17/h2-6,8H,7,18H2,1H3
• InChIKey: JCTHMQMNDLMEJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-({1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-({2-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl}methyl)pyrazol-3-amine
• Synonyms: 3-methyl-1-({1-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-5-yl}methyl)-1H-pyrazol-5-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.8439832
• LogD (pH = 7.4): 1.8673222
• Log P: 1.867628
• Molar Refractivity: 90.9557 cm^3
• Polarizability: 28.708557 Å^3
• Polar Surface Area: 74.55 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: 2.09
• LOG S: -3.33
• Polar Surface Area: 74.55 Å^2
• Rotatable Bonds: 4