({4-cyclopropyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine

• ChemBase ID: 834913
• Molecular Formular: C21H35N5O
• Molecular Mass: 373.5355
• Monoisotopic Mass: 373.28416077
• SMILES: C1(C(C1C(=O)N1CCC(c2n(c(nn2)CN(C)C)C2CC2)CC1)(C)C)(C)C
• Canonical SMILES: CN(Cc1nnc(n1C1CC1)C1CCN(CC1)C(=O)C1C(C1(C)C)(C)C)C
• InChI: InChI=1S/C21H35N5O/c1-20(2)17(21(20,3)4)19(27)25-11-9-14(10-12-25)18-23-22-16(13-24(5)6)26(18)15-7-8-15/h14-15,17H,7-13H2,1-6H3
• InChIKey: QNKLOIMZTFXRSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-cyclopropyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)dimethylamine
• IUPAC Traditional name: ({4-cyclopropyl-5-[1-(2,2,3,3-tetramethylcyclopropanecarbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)dimethylamine
• Synonyms: 1-(4-cyclopropyl-5-{1-[(2,2,3,3-tetramethylcyclopropyl)carbonyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)-N,N-dimethylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.359047
• LogD (pH = 7.4): 1.3384361
• Log P: 1.3886415
• Molar Refractivity: 109.0914 cm^3
• Polarizability: 41.717945 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.04
• LOG S: -3.67
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5