3-[1-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-1-ol

• ChemBase ID: 853660
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: n1nc(cn1CC1CN(Cc2cn(nc2)C)CCC1)CCCO
• Canonical SMILES: OCCCc1nnn(c1)CC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C16H26N6O/c1-20-9-15(8-17-20)11-21-6-2-4-14(10-21)12-22-13-16(18-19-22)5-3-7-23/h8-9,13-14,23H,2-7,10-12H2,1H3
• InChIKey: NLHDBPXRGJVWKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1H-1,2,3-triazol-4-yl]propan-1-ol
• IUPAC Traditional name: 3-[1-({1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl}methyl)-1,2,3-triazol-4-yl]propan-1-ol
• Synonyms: 3-[1-({1-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-piperidinyl}methyl)-1H-1,2,3-triazol-4-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.960429
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2749972
• LogD (pH = 7.4): -0.5133038
• Log P: 0.5413229
• Molar Refractivity: 112.7528 cm^3
• Polarizability: 34.10861 Å^3
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.2
• LOG S: -1.65
• Polar Surface Area: 72.0 Å^2
• Rotatable Bonds: 7