(1S,3R)-3-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexan-1-amine

• ChemBase ID: 721664
• Molecular Formular: C15H26N4
• Molecular Mass: 262.39374
• Monoisotopic Mass: 262.21574685
• SMILES: n1c(n(nc1C1CC1)CCCC)[C@H]1C[C@@H](N)CCC1
• Canonical SMILES: CCCCn1nc(nc1[C@@H]1CCC[C@@H](C1)N)C1CC1
• InChI: InChI=1S/C15H26N4/c1-2-3-9-19-15(12-5-4-6-13(16)10-12)17-14(18-19)11-7-8-11/h11-13H,2-10,16H2,1H3/t12-,13+/m1/s1
• InChIKey: AKVKGPLCXJCCAW-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,3R)-3-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexan-1-amine
• IUPAC Traditional name: (1S,3R)-3-(2-butyl-5-cyclopropyl-1,2,4-triazol-3-yl)cyclohexan-1-amine
• Synonyms: (1S*,3R*)-3-(1-butyl-3-cyclopropyl-1H-1,2,4-triazol-5-yl)cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3044873
• LogD (pH = 7.4): 0.17983401
• Log P: 2.8971062
• Molar Refractivity: 89.0026 cm^3
• Polarizability: 30.021706 Å^3
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.58
• LOG S: -1.46
• Polar Surface Area: 56.73 Å^2
• Rotatable Bonds: 5