3-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

• ChemBase ID: 460297
• Molecular Formular: C19H25N5O
• Molecular Mass: 339.4347
• Monoisotopic Mass: 339.20591045
• SMILES: n1c(n(nc1C1CC1)c1cc(c(cc1)C)C)C1CN(C(=O)N)CCC1
• Canonical SMILES: NC(=O)N1CCCC(C1)c1nc(nn1c1ccc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C19H25N5O/c1-12-5-8-16(10-13(12)2)24-18(21-17(22-24)14-6-7-14)15-4-3-9-23(11-15)19(20)25/h5,8,10,14-15H,3-4,6-7,9,11H2,1-2H3,(H2,20,25)
• InChIKey: XTTZMSIWCAKCDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide
• IUPAC Traditional name: 3-[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• Synonyms: 3-[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.553665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3722372
• LogD (pH = 7.4): 3.372256
• Log P: 3.3722563
• Molar Refractivity: 98.6607 cm^3
• Polarizability: 37.426857 Å^3
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.75
• LOG S: -3.17
• Polar Surface Area: 77.04 Å^2
• Rotatable Bonds: 3