2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

• ChemBase ID: 816427
• Molecular Formular: C17H27N7O2
• Molecular Mass: 361.44198
• Monoisotopic Mass: 361.22262314
• SMILES: c1(n(c(nn1)C1CCN(C(=O)OCC(C)(C)C)CC1)C)Cn1ncnc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nnc(n1C)Cn1ncnc1)OCC(C)(C)C
• InChI: InChI=1S/C17H27N7O2/c1-17(2,3)10-26-16(25)23-7-5-13(6-8-23)15-21-20-14(22(15)4)9-24-12-18-11-19-24/h11-13H,5-10H2,1-4H3
• InChIKey: UEYSUKPSTYYSMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• IUPAC Traditional name: 2,2-dimethylpropyl 4-[4-methyl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
• Synonyms: 2,2-dimethylpropyl 4-[4-methyl-5-(1H-1,2,4-triazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7347864
• LogD (pH = 7.4): 0.7351555
• Log P: 0.73516023
• Molar Refractivity: 110.3469 cm^3
• Polarizability: 36.80262 Å^3
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 0.57
• LOG S: -2.32
• Polar Surface Area: 90.96 Å^2
• Rotatable Bonds: 6