3-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine

• ChemBase ID: 616639
• Molecular Formular: C17H25N7O
• Molecular Mass: 343.4267
• Monoisotopic Mass: 343.21205846
• SMILES: n1(C2CN(C(=O)c3nnn(c3)CC3CNCCC3)C2)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)C1CN(C1)C(=O)c1nnn(c1)CC1CCCNC1
• InChI: InChI=1S/C17H25N7O/c1-12-6-13(2)24(20-12)15-9-22(10-15)17(25)16-11-23(21-19-16)8-14-4-3-5-18-7-14/h6,11,14-15,18H,3-5,7-10H2,1-2H3
• InChIKey: SILKPTCRQWDQDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({4-[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidine-1-carbonyl]-1H-1,2,3-triazol-1-yl}methyl)piperidine
• IUPAC Traditional name: 3-({4-[3-(3,5-dimethylpyrazol-1-yl)azetidine-1-carbonyl]-1,2,3-triazol-1-yl}methyl)piperidine
• Synonyms: 3-[(4-{[3-(3,5-dimethyl-1H-pyrazol-1-yl)azetidin-1-yl]carbonyl}-1H-1,2,3-triazol-1-yl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.9349892
• LogD (pH = 7.4): -2.461522
• Log P: 0.298743
• Molar Refractivity: 117.1286 cm^3
• Polarizability: 35.629364 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.48
• LOG S: -2.61
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 4