(1S,4S)-2-[(1-{[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 488197
• Molecular Formular: C19H27N7O
• Molecular Mass: 369.46398
• Monoisotopic Mass: 369.22770852
• SMILES: n1nc(cn1CC1CCN(C(=O)c2c[nH]nc2)CC1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: O=C(c1c[nH]nc1)N1CCC(CC1)Cn1nnc(c1)CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C19H27N7O/c27-19(16-8-20-21-9-16)24-5-3-14(4-6-24)11-26-13-17(22-23-26)12-25-10-15-1-2-18(25)7-15/h8-9,13-15,18H,1-7,10-12H2,(H,20,21)/t15-,18-/m0/s1
• InChIKey: UQFLSYNJMKYEPE-YJBOKZPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[(1-{[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[(1-{[1-(1H-pyrazole-4-carbonyl)piperidin-4-yl]methyl}-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-[(1-{[1-(1H-pyrazol-4-ylcarbonyl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)methyl]-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.975255
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.3982303
• LogD (pH = 7.4): 0.28506663
• Log P: 0.71733147
• Molar Refractivity: 114.7893 cm^3
• Polarizability: 38.72747 Å^3
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.08
• LOG S: -3.28
• Polar Surface Area: 82.94 Å^2
• Rotatable Bonds: 5