4-[4-cyclopropyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-N,N-dimethylpiperidine-1-carboxamide

• ChemBase ID: 708026
• Molecular Formular: C16H24N8O
• Molecular Mass: 344.41476
• Monoisotopic Mass: 344.20730743
• SMILES: c1(n(c(nn1)C1CCN(C(=O)N(C)C)CC1)C1CC1)Cn1ncnc1
• Canonical SMILES: CN(C(=O)N1CCC(CC1)c1nnc(n1C1CC1)Cn1ncnc1)C
• InChI: InChI=1S/C16H24N8O/c1-21(2)16(25)22-7-5-12(6-8-22)15-20-19-14(24(15)13-3-4-13)9-23-11-17-10-18-23/h10-13H,3-9H2,1-2H3
• InChIKey: HFZVJPIEYKZCKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -0.92742085
• LogD (pH = 7.4): -0.9270683
• Log P: -0.92706376
• Molar Refractivity: 106.2623 cm^3
• Polarizability: 34.682102 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.85
• LOG S: -2.29
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4